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DOE OSTI2020

Materials Data on Ho5Si4 by Materials Project

Ho5Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded to six Si atoms to form distorted corner-sharing HoSi6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ho–Si bond distances ranging from 2.89–3.28 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Ho–Si bond distances ranging from 3.02–3.63 Å. In the third Ho site, Ho is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Ho–Si bond distances ranging from 2.84–3.01 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Ho and one Si atom. The Si–Si bond length is 2.54 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Ho and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Ho and one Si atom. The Si–Si bond length is 2.51 Å.

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Materials Data on HoGe2Pt by Materials Project

HoPtGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to four equivalent Pt and ten Ge atoms. All Ho–Pt bond lengths are 3.26 Å. There are a spread of Ho–Ge bond distances ranging from 3.23–3.48 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to six equivalent Pt and eight Ge atoms. There are four shorter (3.21 Å) and two longer (3.33 Å) Ho–Pt bond lengths. There are six shorter (3.01 Å) and two longer (3.07 Å) Ho–Ge bond lengths. Pt is bonded in a 10-coordinate geometry to five Ho and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.49–2.65 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Ho, three equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.64 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Ho, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.41 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.44 Å.

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Materials Data on Ho2Mg by Materials Project

MgHo2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight Ho atoms. There are a spread of Mg–Ho bond distances ranging from 3.30–3.34 Å. There are two inequivalent Ho sites. In the first Ho site, Ho is bonded to six equivalent Mg and six Ho atoms to form a mixture of distorted face, edge, and corner-sharing HoHo6Mg6 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.54–3.63 Å. In the second Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form a mixture of distorted face, edge, and corner-sharing HoHo10Mg2 cuboctahedra. There are four shorter (3.38 Å) and two longer (3.63 Å) Ho–Ho bond lengths.

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Materials Data on HoAl3 by Materials Project

HoAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with twelve HoAl12 cuboctahedra, edges with fifteen AlHo4Al8 cuboctahedra, faces with six HoAl12 cuboctahedra, and faces with six AlHo4Al8 cuboctahedra. There are a spread of Ho–Al bond distances ranging from 2.97–3.05 Å. In the second Ho site, Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with six equivalent AlHo4Al8 cuboctahedra, corners with nine HoAl12 cuboctahedra, edges with twelve equivalent AlHo4Al8 cuboctahedra, faces with seven HoAl12 cuboctahedra, and faces with nine equivalent AlHo4Al8 cuboctahedra. There are a spread of Ho–Al bond distances ranging from 3.02–3.04 Å. In the third Ho site, Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with six equivalent HoAl12 cuboctahedra, corners with twelve equivalent AlHo4Al8 cuboctahedra, edges with six equivalent AlHo4Al8 cuboctahedra, faces with six equivalent AlHo4Al8 cuboctahedra, and faces with eight HoAl12 cuboctahedra. There are six shorter (3.04 Å) and six longer (3.07 Å) Ho–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four Ho and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.95 Å. In the second Al site, Al is bonded to four Ho and eight Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with four equivalent HoAl12 cuboctahedra, corners with fourteen AlHo4Al8 cuboctahedra, edges with four equivalent AlHo4Al8 cuboctahedra, edges with six HoAl12 cuboctahedra, faces with four HoAl12 cuboctahedra, and faces with six AlHo4Al8 cuboctahedra. All Al–Al bond lengths are 3.04 Å. In the third Al site, Al is bonded to four Ho and eight Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with two equivalent HoAl12 cuboctahedra, corners with ten AlHo4Al8 cuboctahedra, edges with seven HoAl12 cuboctahedra, edges with eight equivalent AlHo4Al8 cuboctahedra, faces with four HoAl12 cuboctahedra, and faces with ten AlHo4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.95–3.07 Å.

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Materials Data on HoGa3 by Materials Project

HoGa3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with six equivalent GaHo4Ga8 cuboctahedra, corners with nine HoGa12 cuboctahedra, edges with twelve equivalent GaHo4Ga8 cuboctahedra, faces with seven HoGa12 cuboctahedra, and faces with nine equivalent GaHo4Ga8 cuboctahedra. There are a spread of Ho–Ga bond distances ranging from 3.01–3.05 Å. In the second Ho site, Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with twelve HoGa12 cuboctahedra, edges with fifteen GaHo4Ga8 cuboctahedra, faces with six HoGa12 cuboctahedra, and faces with six GaHo4Ga8 cuboctahedra. There are a spread of Ho–Ga bond distances ranging from 2.96–3.05 Å. In the third Ho site, Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with six equivalent HoGa12 cuboctahedra, corners with twelve equivalent GaHo4Ga8 cuboctahedra, edges with six equivalent GaHo4Ga8 cuboctahedra, faces with six equivalent GaHo4Ga8 cuboctahedra, and faces with eight HoGa12 cuboctahedra. There are six shorter (3.04 Å) and six longer (3.06 Å) Ho–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Ho and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–2.94 Å. In the second Ga site, Ga is bonded to four Ho and eight Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with two equivalent HoGa12 cuboctahedra, corners with ten GaHo4Ga8 cuboctahedra, edges with seven HoGa12 cuboctahedra, edges with eight equivalent GaHo4Ga8 cuboctahedra, faces with four HoGa12 cuboctahedra, and faces with ten GaHo4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.92–3.06 Å. In the third Ga site, Ga is bonded to four Ho and eight Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with four equivalent HoGa12 cuboctahedra, corners with fourteen GaHo4Ga8 cuboctahedra, edges with four equivalent GaHo4Ga8 cuboctahedra, edges with six HoGa12 cuboctahedra, faces with four HoGa12 cuboctahedra, and faces with six GaHo4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.04 Å.

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Materials Data on Ho6Al43W4 by Materials Project

Ho6W4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to one Ho, one W, and fifteen Al atoms. The Ho–Ho bond length is 3.44 Å. The Ho–W bond length is 3.48 Å. There are a spread of Ho–Al bond distances ranging from 3.06–3.44 Å. There are two inequivalent W sites. In the first W site, W is bonded in a distorted q6 geometry to two equivalent Ho and ten Al atoms. There are a spread of W–Al bond distances ranging from 2.60–2.73 Å. In the second W site, W is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 Å) and six longer (2.86 Å) W–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to one Ho, two W, and three equivalent Al atoms. There are one shorter (2.77 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.06 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ho, one W, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent W atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ho, one W, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Ho and nine Al atoms to form a mixture of face and corner-sharing AlHo3Al9 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ho, one W, and two equivalent Al atoms.

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Materials Data on Ho5Mg24 by Materials Project

Mg24Ho5 is alpha-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two equivalent Ho atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.38 Å. There are one shorter (3.22 Å) and one longer (3.71 Å) Mg–Ho bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Ho atoms. There are one shorter (2.85 Å) and two longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Ho bond distances ranging from 3.44–3.62 Å. There are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to twelve equivalent Mg and four equivalent Ho atoms. All Ho–Ho bond lengths are 3.60 Å. In the second Ho site, Ho is bonded in a 3-coordinate geometry to fifteen Mg and one Ho atom.

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Materials Data on Ho6Ta4Al43 by Materials Project

Ho6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to one Ho, one Ta, and fifteen Al atoms. The Ho–Ho bond length is 3.47 Å. The Ho–Ta bond length is 3.49 Å. There are a spread of Ho–Al bond distances ranging from 3.06–3.48 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.70 Å) and six longer (2.90 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Ho and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Ho, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.08 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.07 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Ho, one Ta, and seven Al atoms. There are two shorter (2.83 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ta and ten Al atoms. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Ho and nine Al atoms to form a mixture of corner and face-sharing AlHo3Al9 cuboctahedra.

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Materials Data on Ho6Al43Cr4 by Materials Project

Ho6Cr4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to one Ho, one Cr, and fifteen Al atoms. The Ho–Ho bond length is 3.39 Å. The Ho–Cr bond length is 3.48 Å. There are a spread of Ho–Al bond distances ranging from 3.03–3.46 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to two equivalent Ho and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.56–2.66 Å. In the second Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share edges with six equivalent AlAl10Cr2 cuboctahedra. There are six shorter (2.64 Å) and six longer (2.80 Å) Cr–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Ho, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.93 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.08 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.00 Å. In the fourth Al site, Al is bonded to two equivalent Cr and ten Al atoms to form distorted AlAl10Cr2 cuboctahedra that share corners with four equivalent AlHo3Al9 cuboctahedra, edges with two equivalent CrAl12 cuboctahedra, and faces with two equivalent AlAl10Cr2 cuboctahedra. Both Al–Al bond lengths are 2.74 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Cr, and nine Al atoms. Both Al–Al bond lengths are 2.95 Å. In the sixth Al site, Al is bonded to three equivalent Ho and nine Al atoms to form a mixture of face and corner-sharing AlHo3Al9 cuboctahedra. All Al–Al bond lengths are 2.80 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to two equivalent Ho, one Cr, and seven Al atoms. The Al–Al bond length is 2.74 Å.

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Materials Data on Ho6Al43V4 by Materials Project

Al43V4Ho6 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to one Ho, one V, and fifteen Al atoms. The Ho–Ho bond length is 3.43 Å. The Ho–V bond length is 3.49 Å. There are a spread of Ho–Al bond distances ranging from 3.04–3.47 Å. There are two inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with six equivalent VHo2Al10 cuboctahedra and edges with six equivalent AlAl10V2 cuboctahedra. There are six shorter (2.66 Å) and six longer (2.83 Å) V–Al bond lengths. In the second V site, V is bonded to two equivalent Ho and ten Al atoms to form distorted VHo2Al10 cuboctahedra that share corners with four VAl12 cuboctahedra, an edgeedge with one AlAl10V2 cuboctahedra, and faces with six AlAl10V2 cuboctahedra. There are a spread of V–Al bond distances ranging from 2.57–2.68 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.10 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.99 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Ho, one V, and seven Al atoms. There are one shorter (2.78 Å) and two longer (2.81 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent V and ten Al atoms to form distorted AlAl10V2 cuboctahedra that share corners with four equivalent AlHo3Al9 cuboctahedra, edges with three VAl12 cuboctahedra, faces with two equivalent VHo2Al10 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.77 Å) and four longer (2.89 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent Ho and nine Al atoms to form AlHo3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra, faces with two equivalent AlHo3Al9 cuboctahedra, and faces with three equivalent VHo2Al10 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Ho, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.97 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one V, and nine Al atoms. Both Al–Al bond lengths are 2.97 Å.

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Materials Data on Ho2In3Cu by Materials Project

Ho2CuIn3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 9-coordinate geometry to three equivalent Cu and nine In atoms. All Ho–Cu bond lengths are 3.04 Å. There are a spread of Ho–In bond distances ranging from 3.16–3.67 Å. In the second Ho site, Ho is bonded in a 9-coordinate geometry to three equivalent Cu and nine In atoms. All Ho–Cu bond lengths are 3.44 Å. There are a spread of Ho–In bond distances ranging from 3.16–3.67 Å. Cu is bonded in a 10-coordinate geometry to six Ho and four In atoms. There are three shorter (2.76 Å) and one longer (2.93 Å) Cu–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Ho, three equivalent Cu, and one In atom. The In–In bond length is 3.23 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Ho and four In atoms. All In–In bond lengths are 2.86 Å. In the third In site, In is bonded in a 10-coordinate geometry to six Ho, one Cu, and three equivalent In atoms.

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Materials Data on HoSn3 by Materials Project

HoSn3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Sn atoms to form HoSn12 cuboctahedra that share corners with four equivalent HoSn12 cuboctahedra, corners with two equivalent SnHo4Sn square pyramids, and faces with four equivalent HoSn12 cuboctahedra. There are a spread of Ho–Sn bond distances ranging from 3.13–3.44 Å. In the second Ho site, Ho is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.15–3.36 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Ho and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.13 Å. In the second Sn site, Sn is bonded to four equivalent Ho and one Sn atom to form distorted SnHo4Sn square pyramids that share corners with two equivalent HoSn12 cuboctahedra, corners with four equivalent SnHo4Sn square pyramids, and edges with four equivalent SnHo4Sn square pyramids. The Sn–Sn bond length is 3.01 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Ho and seven Sn atoms. There are four shorter (3.13 Å) and two longer (3.32 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a rectangular see-saw-like geometry to four equivalent Ho and four Sn atoms. Both Sn–Sn bond lengths are 3.33 Å. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to three Ho and six Sn atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Ho and four equivalent Sn atoms.

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Materials Data on Ho5Pt4 by Materials Project

Ho5Pt4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six Pt atoms. There are a spread of Ho–Pt bond distances ranging from 2.82–3.01 Å. In the second Ho site, Ho is bonded in a 7-coordinate geometry to seven Pt atoms. There are a spread of Ho–Pt bond distances ranging from 2.95–3.32 Å. In the third Ho site, Ho is bonded to six Pt atoms to form distorted corner-sharing HoPt6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ho–Pt bond distances ranging from 2.79–3.19 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to eight Ho and one Pt atom. The Pt–Pt bond length is 2.79 Å. In the second Pt site, Pt is bonded in a 8-coordinate geometry to eight Ho atoms. In the third Pt site, Pt is bonded in a 9-coordinate geometry to eight Ho and one Pt atom.

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Materials Data on Ho6Al43Mo4 by Materials Project

Ho6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to one Ho, one Mo, and fifteen Al atoms. The Ho–Ho bond length is 3.42 Å. The Ho–Mo bond length is 3.49 Å. There are a spread of Ho–Al bond distances ranging from 3.07–3.44 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 Å) and six longer (2.86 Å) Mo–Al bond lengths. In the second Mo site, Mo is bonded in a distorted q6 geometry to two equivalent Ho and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.73 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.06 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ho, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.04 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ho, one Mo, and six Al atoms. Both Al–Al bond lengths are 2.82 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and four equivalent Al atoms. In the fifth Al site, Al is bonded to three equivalent Ho and nine Al atoms to form a mixture of corner and face-sharing AlHo3Al9 cuboctahedra. In the sixth Al site, Al is bonded in a 2-coordinate geometry to one Ho, two Mo, and five Al atoms. There are one shorter (2.76 Å) and two longer (2.87 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å.

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Materials Data on Ho2Ga3Fe by Materials Project

Ho2FeGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Fe and nine Ga atoms. There are two shorter (3.17 Å) and one longer (3.23 Å) Ho–Fe bond lengths. There are a spread of Ho–Ga bond distances ranging from 3.01–3.24 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Fe and nine Ga atoms. All Ho–Fe bond lengths are 3.03 Å. There are a spread of Ho–Ga bond distances ranging from 2.98–3.39 Å. Fe is bonded in a 10-coordinate geometry to six Ho and four Ga atoms. There are a spread of Fe–Ga bond distances ranging from 2.46–2.75 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Ho, one Fe, and three Ga atoms. There are two shorter (2.59 Å) and one longer (3.01 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Ho, two equivalent Fe, and two Ga atoms. The Ga–Ga bond length is 2.68 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Ho, one Fe, and three Ga atoms.

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Materials Data on Ho2Ga3Cu by Materials Project

Ho2CuGa3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Ho–Cu bond lengths are 2.88 Å. There are a spread of Ho–Ga bond distances ranging from 2.97–3.39 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Ho–Cu bond lengths are 3.21 Å. There are six shorter (2.96 Å) and three longer (3.37 Å) Ho–Ga bond lengths. Cu is bonded in a 10-coordinate geometry to six Ho and four Ga atoms. There are three shorter (2.56 Å) and one longer (2.96 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 Ho, three equivalent Cu, and one Ga atom. The Ga–Ga bond length is 3.08 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Ho and four Ga atoms. All Ga–Ga bond lengths are 2.62 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Ho, one Cu, and three equivalent Ga atoms.

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Materials Data on Ho6Ti4Al43 by Materials Project

Al43Ti4Ho6 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to one Ho, one Ti, and fifteen Al atoms. The Ho–Ho bond length is 3.49 Å. The Ho–Ti bond length is 3.50 Å. There are a spread of Ho–Al bond distances ranging from 3.08–3.47 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.70 Å) and six longer (2.87 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded in a 10-coordinate geometry to two equivalent Ho and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.61–2.72 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Ho, two Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.03 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.01 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.11 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.04 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Ho, one Ti, and seven Al atoms. There are two shorter (2.83 Å) and one longer (2.86 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ti and ten Al atoms. Both Al–Al bond lengths are 2.81 Å. In the seventh Al site, Al is bonded to three equivalent Ho and nine Al atoms to form a mixture of corner and face-sharing AlHo3Al9 cuboctahedra.

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DOE OSTI2020

Materials Data on Ho2Ga3Ni by Materials Project

Ho2NiGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. There are one shorter (3.15 Å) and two longer (3.20 Å) Ho–Ni bond lengths. There are a spread of Ho–Ga bond distances ranging from 2.98–3.25 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. All Ho–Ni bond lengths are 3.02 Å. There are a spread of Ho–Ga bond distances ranging from 2.99–3.36 Å. Ni is bonded in a 10-coordinate geometry to six Ho and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.45–2.70 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Ho, one Ni, and three Ga atoms. There are two shorter (2.61 Å) and one longer (2.90 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Ho, two equivalent Ni, and two Ga atoms. The Ga–Ga bond length is 2.66 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Ho, one Ni, and three Ga atoms.

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