Materials Data on AlGa3 by Materials Project

Abstract

Ga3Al is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ga sites. In the first Ga site, Ga is bonded to eight Ga and four equivalent Al atoms to form GaAl4Ga8 cuboctahedra that share corners with twelve equivalent GaAl4Ga8 cuboctahedra, edges with eight equivalent AlGa12 cuboctahedra, edges with sixteen GaAl4Ga8 cuboctahedra, faces with four equivalent AlGa12 cuboctahedra, and faces with fourteen GaAl4Ga8 cuboctahedra. There are four shorter (2.86 Å) and four longer (3.01 Å) Ga–Ga bond lengths. All Ga–Al bond lengths are 3.01 Å. In the second Ga site, Ga is bonded to eight equivalent Ga and four equivalent Al atoms to form distorted GaAl4Ga8 cuboctahedra that share corners with four equivalent GaAl4Ga8 cuboctahedra, corners with eight equivalent AlGa12 cuboctahedra, edges with twenty-four GaAl4Ga8 cuboctahedra, faces with six equivalent AlGa12 cuboctahedra, and faces with twelve GaAl4Ga8 cuboctahedra. All Ga–Al bond lengths are 2.86 Å. Al is bonded to twelve Ga atoms to form AlGa12 cuboctahedra that share corners with four equivalent AlGa12 cuboctahedra, corners with eight equivalent GaAl4Ga8 cuboctahedra, edges with eight equivalent AlGa12 cuboctahedra, edges with sixteen equivalent GaAl4Ga8 cuboctahedra, faces with four equivalent AlGa12 cuboctahedra, and faces with fourteen GaAl4Ga8 cuboctahedra.