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DOE OSTI2020

Materials Data on Al4Ni15Ge by Materials Project

Ni15Al4Ge is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with twelve NiNi8Ge4 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl2Ni8Ge2 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with fourteen NiNi8Ge4 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. All Ni–Ge bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiNi8Ge4 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with sixteen NiAl2Ni8Ge2 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiNi8Ge4 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.52 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.52 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. All Ni–Al bond lengths are 2.52 Å. In the fourth Ni site, Ni is bonded to eight Ni, two equivalent Al, and two equivalent Ge atoms to form NiAl2Ni8Ge2 cuboctahedra that share corners with twelve NiAl2Ni8Ge2 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with sixteen NiNi8Ge4 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, and faces with fourteen NiNi8Ge4 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. Both Ni–Al bond lengths are 2.52 Å. Both Ni–Ge bond lengths are 2.52 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl2Ni8Ge2 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. There are two shorter (2.51 Å) and two longer (2.52 Å) Ni–Al bond lengths. In the sixth Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. All Ni–Al bond lengths are 2.52 Å. In the seventh Ni site, Ni is bonded to eight Ni, two equivalent Al, and two equivalent Ge atoms to form NiAl2Ni8Ge2 cuboctahedra that share corners with twelve NiAl2Ni8Ge2 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with sixteen NiNi8Ge4 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, and faces with fourteen NiNi8Ge4 cuboctahedra. There are two shorter (2.51 Å) and four longer (2.52 Å) Ni–Ni bond lengths. Both Ni–Al bond lengths are 2.52 Å. Both Ni–Ge bond lengths are 2.52 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent GeNi12 cuboctahedra, corners with eight AlNi12 cuboctahedra, edges with twenty-four NiAl2Ni8Ge2 cuboctahedra, a faceface with one GeNi12 cuboctahedra, faces with five AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. In the second Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with twelve AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with six AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with four equivalent GeNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiAl2Ni8Ge2 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with twelve NiNi8Ge4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlNiGe by Materials Project

AlNiGe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ni is bonded in a body-centered cubic geometry to four equivalent Al and four equivalent Ge atoms. All Ni–Al bond lengths are 2.44 Å. All Ni–Ge bond lengths are 2.44 Å. Al is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Ge atoms. All Al–Ge bond lengths are 2.82 Å. Ge is bonded in a 10-coordinate geometry to four equivalent Ni and six equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al15Ni3Ge4 by Materials Project

Al15Ge4Ni3 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ni is bonded in a body-centered cubic geometry to eight Al atoms. All Ni–Al bond lengths are 2.43 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted rectangular see-saw-like geometry to four Ge atoms. There are two shorter (2.66 Å) and two longer (2.73 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a distorted trigonal planar geometry to two equivalent Ni and one Ge atom. The Al–Ge bond length is 2.54 Å. In the third Al site, Al is bonded in a distorted trigonal planar geometry to two equivalent Ni and one Ge atom. The Al–Ge bond length is 2.63 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Al atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlNi6Ge by Materials Project

Ni6AlGe is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent GeNi12 cuboctahedra, edges with sixteen equivalent NiAl2Ni8Ge2 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. All Ni–Al bond lengths are 2.51 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen equivalent NiAl2Ni8Ge2 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. All Ni–Ge bond lengths are 2.51 Å. In the third Ni site, Ni is bonded to eight Ni, two equivalent Al, and two equivalent Ge atoms to form NiAl2Ni8Ge2 cuboctahedra that share corners with twelve equivalent NiAl2Ni8Ge2 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. Both Ni–Al bond lengths are 2.51 Å. Both Ni–Ge bond lengths are 2.51 Å. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent AlNi12 cuboctahedra, corners with eight equivalent GeNi12 cuboctahedra, edges with twenty-four NiNi8Ge4 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with four equivalent GeNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with twelve NiNi8Ge4 cuboctahedra.

36 MATERIALS SCIENCE↗