Materials Data on AlFe3 by Materials Project

Abstract

Fe3Al is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded to eight equivalent Fe and four equivalent Al atoms to form FeAl4Fe8 cuboctahedra that share corners with twelve equivalent FeAl4Fe8 cuboctahedra, edges with eight equivalent AlFe12 cuboctahedra, edges with sixteen equivalent FeAl4Fe8 cuboctahedra, faces with four equivalent AlFe12 cuboctahedra, and faces with fourteen equivalent FeAl4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.58 Å. All Fe–Al bond lengths are 2.58 Å. Al is bonded to twelve equivalent Fe atoms to form AlFe12 cuboctahedra that share corners with twelve equivalent AlFe12 cuboctahedra, edges with twenty-four equivalent FeAl4Fe8 cuboctahedra, faces with six equivalent AlFe12 cuboctahedra, and faces with twelve equivalent FeAl4Fe8 cuboctahedra.