Materials Data on AlNi3 by Materials Project

Abstract

Ni3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with four equivalent AlNi12 cuboctahedra, corners with fourteen NiAl4Ni8 cuboctahedra, edges with six equivalent AlNi12 cuboctahedra, edges with twelve NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with sixteen NiAl4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.55 Å. There are two shorter (2.51 Å) and two longer (2.53 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with four equivalent AlNi12 cuboctahedra, corners with fourteen NiAl4Ni8 cuboctahedra, edges with six equivalent AlNi12 cuboctahedra, edges with twelve NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with sixteen NiAl4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.55 Å. There are two shorter (2.51 Å) and two longer (2.53 Å) Ni–Al bond lengths. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with six equivalent AlNi12 cuboctahedra, corners with twelve NiAl4Ni8 cuboctahedra, edges with eighteen NiAl4Ni8 cuboctahedra, faces with eight equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.