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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HfAlNi2 by Materials Project

Ni2AlHf is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Hf–Ni bond lengths are 2.63 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Al atoms. All Ni–Al bond lengths are 2.63 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfAl5Ni2 by Materials Project

HfNi2Al5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf is bonded to twelve Al atoms to form HfAl12 cuboctahedra that share corners with four equivalent HfAl12 cuboctahedra, faces with four equivalent HfAl12 cuboctahedra, and faces with four equivalent AlHf4Al8 cuboctahedra. There are four shorter (2.84 Å) and eight longer (2.93 Å) Hf–Al bond lengths. Ni is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.42 Å) and four longer (2.60 Å) Ni–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Hf, four equivalent Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.93 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Hf, four equivalent Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.93 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Hf, four equivalent Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.93 Å. In the fourth Al site, Al is bonded to four equivalent Hf and eight Al atoms to form distorted AlHf4Al8 cuboctahedra that share corners with four equivalent AlHf4Al8 cuboctahedra, faces with four equivalent HfAl12 cuboctahedra, and faces with four equivalent AlHf4Al8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Al3Ni by Materials Project

Hf2NiAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Hf, three equivalent Ni, and nine equivalent Al atoms. There are one shorter (3.12 Å) and three longer (3.19 Å) Hf–Hf bond lengths. All Hf–Ni bond lengths are 3.07 Å. There are three shorter (2.97 Å) and six longer (3.05 Å) Hf–Al bond lengths. Ni is bonded to six equivalent Hf and six equivalent Al atoms to form NiHf6Al6 cuboctahedra that share corners with six equivalent NiHf6Al6 cuboctahedra, corners with twelve equivalent AlHf6Al4Ni2 cuboctahedra, edges with six equivalent NiHf6Al6 cuboctahedra, and faces with eighteen equivalent AlHf6Al4Ni2 cuboctahedra. All Ni–Al bond lengths are 2.55 Å. Al is bonded to six equivalent Hf, two equivalent Ni, and four equivalent Al atoms to form distorted AlHf6Al4Ni2 cuboctahedra that share corners with four equivalent NiHf6Al6 cuboctahedra, corners with fourteen equivalent AlHf6Al4Ni2 cuboctahedra, edges with six equivalent AlHf6Al4Ni2 cuboctahedra, faces with six equivalent NiHf6Al6 cuboctahedra, and faces with twelve equivalent AlHf6Al4Ni2 cuboctahedra. All Al–Al bond lengths are 2.62 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf(AlNi4)3 by Materials Project

Hf(Ni4Al)3 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hf is bonded to twelve Ni atoms to form HfNi12 cuboctahedra that share corners with four equivalent HfNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiHf2Al2Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent HfNi12 cuboctahedra, and faces with eight NiHf2Al2Ni8 cuboctahedra. There are four shorter (2.56 Å) and eight longer (2.62 Å) Hf–Ni bond lengths. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted square co-planar geometry to four equivalent Hf and eight Ni atoms. All Ni–Ni bond lengths are 2.62 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 eight NiAl4Ni8 cuboctahedra, edges with four equivalent HfNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiHf2Al2Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with thirteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. All Ni–Al bond lengths are 2.56 Å. In the third 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 AlNi12 cuboctahedra, edges with sixteen equivalent 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 2.56 Å. In the fourth Ni site, Ni is bonded to two equivalent Hf, eight Ni, and two equivalent Al atoms to form distorted NiHf2Al2Ni8 cuboctahedra that share corners with twelve NiHf2Al2Ni8 cuboctahedra, edges with four equivalent HfNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with twelve NiAl4Ni8 cuboctahedra, faces with two equivalent HfNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. Both Ni–Al bond lengths are 2.51 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiHf2Al2Ni8 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 2.56 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 two equivalent Hf, eight Ni, and two equivalent Al atoms to form distorted NiHf2Al2Ni8 cuboctahedra that share corners with twelve NiHf2Al2Ni8 cuboctahedra, edges with four equivalent HfNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with twelve NiAl4Ni8 cuboctahedra, faces with two equivalent HfNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. There are two shorter (2.51 Å) and four longer (2.56 Å) Ni–Ni bond lengths. Both Ni–Al bond lengths are 2.51 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 HfNi12 cuboctahedra, corners with eight AlNi12 cuboctahedra, edges with twenty NiHf2Al2Ni8 cuboctahedra, a faceface with one HfNi12 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.

36 MATERIALS SCIENCE↗