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Materials Data on Lu(MnGa)6 by Materials Project

Lu(MnGa)6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to eight Mn and twelve Ga atoms. There are four shorter (3.14 Å) and four longer (3.32 Å) Lu–Mn bond lengths. There are eight shorter (3.21 Å) and four longer (3.42 Å) Lu–Ga bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Lu, four equivalent Mn, and four equivalent Ga atoms. All Mn–Mn bond lengths are 2.69 Å. All Mn–Ga bond lengths are 2.46 Å. In the second Mn site, Mn is bonded in a 10-coordinate geometry to one Lu, seven Mn, and six Ga atoms. There are a spread of Mn–Mn bond distances ranging from 2.62–3.10 Å. There are a spread of Mn–Ga bond distances ranging from 2.57–2.79 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Lu, four equivalent Mn, and six Ga atoms to form a mixture of distorted face and corner-sharing GaLu2Mn4Ga6 cuboctahedra. There are two shorter (2.42 Å) and four longer (2.61 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Lu, six Mn, and four Ga atoms. There are one shorter (2.91 Å) and one longer (3.06 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Ga4Ni9 by Materials Project

Mn3Ni9Ga4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to eight Ni and four Ga atoms to form MnGa4Ni8 cuboctahedra that share corners with four equivalent MnGa4Ni8 cuboctahedra, corners with eight equivalent GaMn2Ni10 cuboctahedra, edges with four equivalent MnGa4Ni8 cuboctahedra, edges with twenty NiMn3Ga4Ni5 cuboctahedra, faces with four equivalent MnGa4Ni8 cuboctahedra, faces with six GaMn4Ni8 cuboctahedra, and faces with eight NiMn3Ga4Ni5 cuboctahedra. All Mn–Ni bond lengths are 2.53 Å. All Mn–Ga bond lengths are 2.65 Å. In the second Mn site, Mn is bonded to eight Ni and four equivalent Ga atoms to form MnGa4Ni8 cuboctahedra that share corners with four equivalent MnGa4Ni8 cuboctahedra, corners with eight equivalent GaMn4Ni8 cuboctahedra, edges with eight equivalent MnGa4Ni8 cuboctahedra, edges with sixteen NiMn3Ga4Ni5 cuboctahedra, faces with six GaMn4Ni8 cuboctahedra, and faces with twelve NiMn3Ga4Ni5 cuboctahedra. All Mn–Ni bond lengths are 2.51 Å. All Mn–Ga bond lengths are 2.65 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three Mn, five Ni, and four Ga atoms to form distorted NiMn3Ga4Ni5 cuboctahedra that share corners with twelve equivalent NiMn3Ga4Ni5 cuboctahedra, edges with six MnGa4Ni8 cuboctahedra, edges with eight GaMn4Ni8 cuboctahedra, edges with ten NiMn3Ga4Ni5 cuboctahedra, faces with three MnGa4Ni8 cuboctahedra, faces with four GaMn4Ni8 cuboctahedra, and faces with eleven NiMn3Ga4Ni5 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.53–2.67 Å. There are a spread of Ni–Ga bond distances ranging from 2.51–2.54 Å. In the second Ni site, Ni is bonded to three Mn, five Ni, and four Ga atoms to form distorted NiMn3Ga4Ni5 cuboctahedra that share corners with twelve equivalent NiMn3Ga4Ni5 cuboctahedra, edges with six MnGa4Ni8 cuboctahedra, edges with eight GaMn4Ni8 cuboctahedra, edges with ten NiMn3Ga4Ni5 cuboctahedra, faces with three MnGa4Ni8 cuboctahedra, faces with four GaMn4Ni8 cuboctahedra, and faces with eleven NiMn3Ga4Ni5 cuboctahedra. The Ni–Ni bond length is 2.53 Å. There are a spread of Ni–Ga bond distances ranging from 2.51–2.54 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with four equivalent NiGa4Ni8 cuboctahedra, corners with eight equivalent GaMn4Ni8 cuboctahedra, edges with eight equivalent MnGa4Ni8 cuboctahedra, edges with sixteen NiMn3Ga4Ni5 cuboctahedra, faces with four equivalent MnGa4Ni8 cuboctahedra, faces with six GaMn2Ni10 cuboctahedra, and faces with eight NiMn3Ga4Ni5 cuboctahedra. All Ni–Ga bond lengths are 2.65 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Mn and eight Ni atoms to form GaMn4Ni8 cuboctahedra that share corners with four equivalent GaMn4Ni8 cuboctahedra, corners with eight equivalent NiGa4Ni8 cuboctahedra, edges with eight equivalent GaMn2Ni10 cuboctahedra, edges with sixteen NiMn3Ga4Ni5 cuboctahedra, faces with four equivalent GaMn4Ni8 cuboctahedra, faces with six MnGa4Ni8 cuboctahedra, and faces with eight NiMn3Ga4Ni5 cuboctahedra. In the second Ga site, Ga is bonded to two equivalent Mn and ten Ni atoms to form GaMn2Ni10 cuboctahedra that share corners with four equivalent GaMn2Ni10 cuboctahedra, corners with eight equivalent MnGa4Ni8 cuboctahedra, edges with eight GaMn4Ni8 cuboctahedra, edges with sixteen NiMn3Ga4Ni5 cuboctahedra, faces with four MnGa4Ni8 cuboctahedra, faces with four equivalent GaMn2Ni10 cuboctahedra, and faces with ten NiMn3Ga4Ni5 cuboctahedra. In the third Ga site, Ga is bonded to four equivalent Mn and eight Ni atoms to form GaMn4Ni8 cuboctahedra that share corners with four equivalent GaMn4Ni8 cuboctahedra, corners with eight equivalent MnGa4Ni8 cuboctahedra, edges with eight equivalent GaMn2Ni10 cuboctahedra, edges with sixteen NiMn3Ga4Ni5 cuboctahedra, faces with four equivalent MnGa4Ni8 cuboctahedra, faces with four equivalent GaMn4Ni8 cuboctahedra, and faces with ten NiMn3Ga4Ni5 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5Ga2As by Materials Project

Er5Ga2As crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to four Ga and two equivalent As atoms. There are a spread of Er–Ga bond distances ranging from 3.02–3.06 Å. There are one shorter (3.06 Å) and one longer (3.08 Å) Er–As bond lengths. In the second Er site, Er is bonded in a 3-coordinate geometry to three Ga and two equivalent As atoms. There are one shorter (2.91 Å) and two longer (3.47 Å) Er–Ga bond lengths. There are one shorter (2.92 Å) and one longer (3.09 Å) Er–As bond lengths. In the third Er site, Er is bonded in a 3-coordinate geometry to three Ga and two equivalent As atoms. There are one shorter (3.02 Å) and two longer (3.47 Å) Er–Ga bond lengths. Both Er–As bond lengths are 2.89 Å. In the fourth Er site, Er is bonded in a 5-coordinate geometry to three Ga and two equivalent As atoms. There are a spread of Er–Ga bond distances ranging from 2.92–3.06 Å. Both Er–As bond lengths are 3.46 Å. In the fifth Er site, Er is bonded in a 3-coordinate geometry to five Ga atoms. There are a spread of Er–Ga bond distances ranging from 2.93–3.48 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to nine Er atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Er atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to nine Er atoms. As is bonded in a 9-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyMnGa by Materials Project

DyMnGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are a spread of Dy–Mn bond distances ranging from 2.94–3.26 Å. There are a spread of Dy–Ga bond distances ranging from 2.94–3.20 Å. In the second Dy site, Dy is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are four shorter (2.91 Å) and two longer (3.13 Å) Dy–Mn bond lengths. There are one shorter (3.04 Å) and four longer (3.33 Å) Dy–Ga bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to six Dy, one Mn, and two equivalent Ga atoms. The Mn–Mn bond length is 2.78 Å. Both Mn–Ga bond lengths are 2.73 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Dy, two equivalent Mn, and four Ga atoms. There are two shorter (2.59 Å) and two longer (3.04 Å) Mn–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Dy, two equivalent Mn, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.72 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to six Dy, three Mn, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf6Ga16Ni7 by Materials Project

Hf6Ni7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Ni and eight Ga atoms. All Hf–Ni bond lengths are 3.10 Å. There are four shorter (2.78 Å) and four longer (3.06 Å) Hf–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Hf and eight Ga atoms to form a mixture of distorted corner and face-sharing NiHf4Ga8 cuboctahedra. There are four shorter (2.46 Å) and four longer (2.65 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ni–Ga bond lengths are 2.50 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Hf, three equivalent Ni, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.73 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Hf, four Ni, and six Ga atoms. All Ga–Ga bond lengths are 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGa2Ni3 by Materials Project

LaNi3Ga2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to nine Ni and nine Ga atoms. There are six shorter (3.12 Å) and three longer (3.18 Å) La–Ni bond lengths. There are three shorter (3.26 Å) and six longer (3.31 Å) La–Ga bond lengths. In the second La site, La is bonded in a distorted hexagonal planar geometry to twelve Ni and six equivalent Ga atoms. There are six shorter (2.83 Å) and six longer (3.33 Å) La–Ni bond lengths. All La–Ga bond lengths are 3.24 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to three La, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.54 Å. There are a spread of Ni–Ga bond distances ranging from 2.42–2.51 Å. In the second Ni site, Ni is bonded to four La, four equivalent Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiLa4Ga4Ni4 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.73 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent La, six Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.94 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four La, six Ni, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Ga3Cu by Materials Project

Nd2CuGa3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Nd–Cu bond lengths are 3.01 Å. There are a spread of Nd–Ga bond distances ranging from 3.08–3.49 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Nd–Cu bond lengths are 3.27 Å. There are six shorter (3.07 Å) and three longer (3.47 Å) Nd–Ga bond lengths. Cu is bonded in a 9-coordinate geometry to six Nd and four Ga atoms. There are three shorter (2.60 Å) and one longer (3.25 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Nd and three equivalent Cu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Nd and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.66 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Nd, one Cu, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuGaNi2 by Materials Project

LuNi2Ga is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to one Lu, nine equivalent Ni, and three equivalent Ga atoms. The Lu–Lu bond length is 3.29 Å. There are six shorter (2.89 Å) and three longer (3.04 Å) Lu–Ni bond lengths. All Lu–Ga bond lengths are 3.04 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to one Lu, nine equivalent Ni, and three equivalent Ga atoms. The Lu–Lu bond length is 3.29 Å. There are six shorter (2.89 Å) and three longer (3.04 Å) Lu–Ni bond lengths. All Lu–Ga bond lengths are 3.04 Å. In the third Lu site, Lu is bonded in a 12-coordinate geometry to one Lu, nine equivalent Ni, and three equivalent Ga atoms. The Lu–Lu bond length is 3.29 Å. There are six shorter (2.89 Å) and three longer (3.04 Å) Lu–Ni bond lengths. All Lu–Ga bond lengths are 3.04 Å. In the fourth Lu site, Lu is bonded in a 6-coordinate geometry to two Lu, twelve equivalent Ni, and six Ga atoms. All Lu–Ni bond lengths are 3.23 Å. All Lu–Ga bond lengths are 2.96 Å. Ni is bonded to five Lu, four equivalent Ni, and three Ga atoms to form distorted NiLu5Ga3Ni4 cuboctahedra that share corners with two equivalent GaLu6Ni6 cuboctahedra, corners with fifteen equivalent NiLu5Ga3Ni4 cuboctahedra, edges with eight equivalent NiLu5Ga3Ni4 cuboctahedra, faces with three equivalent GaLu6Ni6 cuboctahedra, and faces with eleven equivalent NiLu5Ga3Ni4 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.59 Å) Ni–Ni bond lengths. There are a spread of Ni–Ga bond distances ranging from 2.45–2.49 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Lu and six equivalent Ni atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Lu and six equivalent Ni atoms. In the third Ga site, Ga is bonded to six Lu and six equivalent Ni atoms to form GaLu6Ni6 cuboctahedra that share corners with twelve equivalent NiLu5Ga3Ni4 cuboctahedra, edges with six equivalent GaLu6Ni6 cuboctahedra, and faces with eighteen equivalent NiLu5Ga3Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Ga3(Fe7C)2 by Materials Project

Tb2Ga3(Fe7C)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb is bonded in a distorted bent 120 degrees geometry to six Fe, three Ga, and two equivalent C atoms. There are a spread of Tb–Fe bond distances ranging from 3.04–3.31 Å. There are two shorter (3.33 Å) and one longer (3.39 Å) Tb–Ga bond lengths. Both Tb–C bond lengths are 2.52 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to one Tb, ten Fe, and three Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.31–2.77 Å. All Fe–Ga bond lengths are 2.67 Å. In the second Fe site, Fe is bonded to three equivalent Tb, seven Fe, and two equivalent Ga atoms to form distorted FeTb3Ga2Fe7 cuboctahedra that share corners with four equivalent FeTb3Ga2Fe7 cuboctahedra, corners with five GaTb2Fe10 cuboctahedra, corners with four equivalent CTb2Fe4 octahedra, an edgeedge with one FeTb3Ga2Fe7 cuboctahedra, edges with three GaTb2Fe10 cuboctahedra, a faceface with one FeTb3Ga2Fe7 cuboctahedra, faces with three GaTb2Fe10 cuboctahedra, and faces with two equivalent CTb2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.51–2.63 Å. Both Fe–Ga bond lengths are 2.51 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe, two Ga, and one C atom. The Fe–Fe bond length is 2.63 Å. There are one shorter (2.51 Å) and one longer (2.52 Å) Fe–Ga bond lengths. The Fe–C bond length is 1.90 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, eight Fe, and two equivalent Ga atoms. Both Fe–Fe bond lengths are 2.50 Å. Both Fe–Ga bond lengths are 2.47 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to four Fe, two Ga, and one C atom. There are one shorter (2.45 Å) and one longer (2.46 Å) Fe–Ga bond lengths. The Fe–C bond length is 1.86 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Tb and ten Fe atoms to form distorted GaTb2Fe10 cuboctahedra that share corners with four equivalent GaTb2Fe10 cuboctahedra, corners with six equivalent FeTb3Ga2Fe7 cuboctahedra, edges with two equivalent FeTb3Ga2Fe7 cuboctahedra, faces with two equivalent FeTb3Ga2Fe7 cuboctahedra, faces with four equivalent GaTb2Fe10 cuboctahedra, and faces with four equivalent CTb2Fe4 octahedra. In the second Ga site, Ga is bonded to two equivalent Tb and ten Fe atoms to form distorted GaTb2Fe10 cuboctahedra that share corners with two equivalent FeTb3Ga2Fe7 cuboctahedra, corners with four GaTb2Fe10 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, edges with two equivalent FeTb3Ga2Fe7 cuboctahedra, faces with two equivalent FeTb3Ga2Fe7 cuboctahedra, faces with four GaTb2Fe10 cuboctahedra, and faces with two equivalent CTb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. C is bonded to two equivalent Tb and four Fe atoms to form CTb2Fe4 octahedra that share corners with two equivalent GaTb2Fe10 cuboctahedra, corners with four equivalent FeTb3Ga2Fe7 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, faces with two equivalent FeTb3Ga2Fe7 cuboctahedra, and faces with four GaTb2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb(GaNi4)3 by Materials Project

Nb(Ni4Ga)3 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiNb2Ga2Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with twelve NiNb4Ni8 cuboctahedra. There are four shorter (2.55 Å) and eight longer (2.57 Å) Nb–Ni bond lengths. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Nb and eight Ni atoms to form NiNb4Ni8 cuboctahedra that share corners with twelve NiNb4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen NiNb2Ga2Ni8 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.57 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiNb4Ni8 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiNb2Ga2Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. All Ni–Ga bond lengths are 2.56 Å. In the third Ni site, Ni is bonded to eight equivalent Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen equivalent NiGa4Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å. All Ni–Ga bond lengths are 2.55 Å. In the fourth Ni site, Ni is bonded to two equivalent Nb, eight Ni, and two equivalent Ga atoms to form NiNb2Ga2Ni8 cuboctahedra that share corners with twelve NiNb2Ga2Ni8 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiNb4Ni8 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. Both Ni–Ga bond lengths are 2.55 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiNb2Ga2Ni8 cuboctahedra, edges with eight GaNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with four GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. There are two shorter (2.49 Å) and two longer (2.54 Å) Ni–Ga bond lengths. In the sixth Ni site, Ni is bonded to two equivalent Nb, eight Ni, and two equivalent Ga atoms to form NiNb2Ga2Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiNb4Ni8 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. Both Ni–Ga bond lengths are 2.55 Å. In the seventh Ni site, Ni is bonded to two equivalent Nb, eight Ni, and two equivalent Ga atoms to form NiNb2Ga2Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiNb4Ni8 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. There are two shorter (2.52 Å) and four longer (2.55 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.55 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with eight GaNi12 cuboctahedra, edges with twenty-four NiNb4Ni8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with five GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra. In the second Ga site, Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with twelve GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with six GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Ga3Cu by Materials Project

Pr2CuGa3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Pr–Cu bond lengths are 3.03 Å. There are a spread of Pr–Ga bond distances ranging from 3.10–3.51 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Pr–Cu bond lengths are 3.29 Å. There are six shorter (3.09 Å) and three longer (3.50 Å) Pr–Ga bond lengths. Cu is bonded in a 9-coordinate geometry to six Pr and three equivalent Ga atoms. All Cu–Ga bond lengths are 2.60 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Pr and three equivalent Cu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Pr and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.67 Å. In the third Ga site, Ga is bonded in a 6-coordinate geometry to six Pr and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Ga3Ni by Materials Project

Y2NiGa3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. All Y–Ni bond lengths are 2.90 Å. There are a spread of Y–Ga bond distances ranging from 3.01–3.40 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. All Y–Ni bond lengths are 3.17 Å. There are six shorter (2.99 Å) and three longer (3.38 Å) Y–Ga bond lengths. Ni is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms. All Ni–Ga bond lengths are 2.49 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ni atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.55 Å. In the third Ga site, Ga is bonded in a 6-coordinate geometry to six Y and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3GaNi by Materials Project

Ho3NiGa crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to three Ni and three Ga atoms. There are a spread of Ho–Ni bond distances ranging from 2.85–3.40 Å. There are a spread of Ho–Ga bond distances ranging from 2.94–3.29 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Ga atoms. Both Ho–Ni bond lengths are 2.70 Å. Both Ho–Ga bond lengths are 2.98 Å. In the third Ho site, Ho is bonded to two equivalent Ni and four Ga atoms to form distorted HoGa4Ni2 octahedra that share an edgeedge with one HoGa4Ni2 octahedra and an edgeedge with one HoGa4 tetrahedra. Both Ho–Ni bond lengths are 2.90 Å. There are two shorter (3.16 Å) and two longer (3.23 Å) Ho–Ga bond lengths. In the fourth Ho site, Ho is bonded to four equivalent Ga atoms to form distorted edge-sharing HoGa4 tetrahedra. All Ho–Ga bond lengths are 2.99 Å. In the fifth Ho site, Ho is bonded in a 6-coordinate geometry to three Ni and three equivalent Ga atoms. There are a spread of Ho–Ni bond distances ranging from 2.71–2.91 Å. There are a spread of Ho–Ga bond distances ranging from 3.07–3.40 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to eight Ho atoms. In the second Ni site, Ni is bonded in a 10-coordinate geometry to eight equivalent Ho and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.70 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to eight Ho and one Ni atom. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to ten Ho atoms. In the third Ga site, Ga is bonded in a 8-coordinate geometry to eight Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti6Ga16Co7 by Materials Project

Ti6Co7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 4-coordinate geometry to four equivalent Co and eight Ga atoms. All Ti–Co bond lengths are 3.03 Å. There are four shorter (2.62 Å) and four longer (2.98 Å) Ti–Ga bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Ti and eight Ga atoms to form a mixture of distorted corner and face-sharing CoTi4Ga8 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.58 Å) Co–Ga bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Co–Ga bond lengths are 2.48 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Ti, three equivalent Co, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.71 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Ti, four Co, and six Ga atoms. All Ga–Ga bond lengths are 2.86 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGa by Materials Project

MgGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Mg and eight Ga atoms to form a mixture of distorted edge, corner, and face-sharing MgMg2Ga8 cuboctahedra. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Ga bond distances ranging from 2.91–3.06 Å. In the second Mg site, Mg is bonded to two equivalent Mg and eight Ga atoms to form a mixture of distorted edge, corner, and face-sharing MgMg2Ga8 cuboctahedra. Both Mg–Mg bond lengths are 3.07 Å. There are a spread of Mg–Ga bond distances ranging from 2.88–3.06 Å. In the third Mg site, Mg is bonded to six Mg and six Ga atoms to form a mixture of distorted edge, corner, and face-sharing MgMg6Ga6 cuboctahedra. Both Mg–Mg bond lengths are 3.10 Å. There are two shorter (2.98 Å) and four longer (3.06 Å) Mg–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to eight Mg and four Ga atoms. There are two shorter (2.96 Å) and two longer (3.10 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to six Mg and two equivalent Ga atoms. In the third Ga site, Ga is bonded in a 12-coordinate geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(GaFe)6 by Materials Project

GdFe6Ga6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve Fe and eight Ga atoms. There are eight shorter (3.12 Å) and four longer (3.30 Å) Gd–Fe bond lengths. There are four shorter (2.99 Å) and four longer (3.22 Å) Gd–Ga bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Gd, six Fe, and four equivalent Ga atoms to form distorted FeGd2Ga4Fe6 cuboctahedra that share corners with four equivalent GaGd2Ga6Fe4 cuboctahedra, corners with fourteen FeGd2Ga4Fe6 cuboctahedra, edges with four equivalent FeGd2Ga6Fe4 cuboctahedra, edges with four equivalent GaGd2Ga6Fe4 cuboctahedra, faces with four equivalent GaGd2Ga6Fe4 cuboctahedra, and faces with ten FeGd2Ga4Fe6 cuboctahedra. There are four shorter (2.45 Å) and two longer (2.54 Å) Fe–Fe bond lengths. All Fe–Ga bond lengths are 2.49 Å. In the second Fe site, Fe is bonded to two equivalent Gd, four Fe, and six Ga atoms to form distorted FeGd2Ga6Fe4 cuboctahedra that share corners with four equivalent GaGd2Ga6Fe4 cuboctahedra, corners with fourteen FeGd2Ga4Fe6 cuboctahedra, edges with two equivalent GaGd2Ga6Fe4 cuboctahedra, edges with five FeGd2Ga4Fe6 cuboctahedra, faces with four equivalent GaGd2Ga6Fe4 cuboctahedra, and faces with eleven FeGd2Ga4Fe6 cuboctahedra. There are one shorter (2.44 Å) and one longer (2.68 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.54–2.87 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Gd, four equivalent Fe, and six Ga atoms to form GaGd2Ga6Fe4 cuboctahedra that share corners with six equivalent GaGd2Ga6Fe4 cuboctahedra, corners with twelve FeGd2Ga4Fe6 cuboctahedra, edges with eight FeGd2Ga4Fe6 cuboctahedra, faces with two equivalent GaGd2Ga6Fe4 cuboctahedra, and faces with twelve FeGd2Ga4Fe6 cuboctahedra. There are two shorter (2.54 Å) and four longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to one Gd, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Ga8Rh3 by Materials Project

Yb3Rh3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Rh and twelve Ga atoms. All Yb–Rh bond lengths are 3.48 Å. There are four shorter (3.22 Å) and eight longer (3.28 Å) Yb–Ga bond lengths. In the second Yb site, Yb is bonded in a 12-coordinate geometry to four Rh and eight Ga atoms. All Yb–Rh bond lengths are 3.06 Å. There are four shorter (3.03 Å) and four longer (3.21 Å) Yb–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Yb and four equivalent Ga atoms. All Rh–Ga bond lengths are 2.55 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four Yb and six Ga atoms. There are two shorter (2.54 Å) and four longer (2.62 Å) Rh–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Yb, three Rh, and three equivalent Ga atoms. There are two shorter (2.66 Å) and one longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Yb, one Rh, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeGa2Ni3 by Materials Project

CeNi3Ga2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to nine Ni and nine Ga atoms. There are six shorter (3.10 Å) and three longer (3.14 Å) Ce–Ni bond lengths. There are three shorter (3.21 Å) and six longer (3.28 Å) Ce–Ga bond lengths. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to twelve Ni and six equivalent Ga atoms. There are six shorter (2.79 Å) and six longer (3.30 Å) Ce–Ni bond lengths. All Ce–Ga bond lengths are 3.21 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to three Ce, four Ni, and four Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.53–2.87 Å. There are a spread of Ni–Ga bond distances ranging from 2.41–2.48 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to four Ce, four equivalent Ni, and four Ga atoms. There are two shorter (2.51 Å) and two longer (2.72 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ce, six Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.91 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four Ce, six Ni, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗