Materials Data on AlCu3 by Materials Project

Abstract

Cu3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cu is bonded to eight equivalent Cu and four equivalent Al atoms to form CuAl4Cu8 cuboctahedra that share corners with four equivalent AlCu12 cuboctahedra, corners with fourteen equivalent CuAl4Cu8 cuboctahedra, edges with six equivalent AlCu12 cuboctahedra, edges with twelve equivalent CuAl4Cu8 cuboctahedra, faces with four equivalent AlCu12 cuboctahedra, and faces with sixteen equivalent CuAl4Cu8 cuboctahedra. There are six shorter (2.59 Å) and two longer (2.62 Å) Cu–Cu bond lengths. All Cu–Al bond lengths are 2.60 Å. Al is bonded to twelve equivalent Cu atoms to form AlCu12 cuboctahedra that share corners with six equivalent AlCu12 cuboctahedra, corners with twelve equivalent CuAl4Cu8 cuboctahedra, edges with eighteen equivalent CuAl4Cu8 cuboctahedra, faces with eight equivalent AlCu12 cuboctahedra, and faces with twelve equivalent CuAl4Cu8 cuboctahedra.