Materials Data on Al3Fe by Materials Project

Abstract

FeAl3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe is bonded to twelve equivalent Al atoms to form FeAl12 cuboctahedra that share corners with six equivalent FeAl12 cuboctahedra, corners with twelve equivalent AlAl8Fe4 cuboctahedra, edges with eighteen equivalent AlAl8Fe4 cuboctahedra, faces with eight equivalent FeAl12 cuboctahedra, and faces with twelve equivalent AlAl8Fe4 cuboctahedra. There are six shorter (2.66 Å) and six longer (2.69 Å) Fe–Al bond lengths. Al is bonded to four equivalent Fe and eight equivalent Al atoms to form AlAl8Fe4 cuboctahedra that share corners with four equivalent FeAl12 cuboctahedra, corners with fourteen equivalent AlAl8Fe4 cuboctahedra, edges with six equivalent FeAl12 cuboctahedra, edges with twelve equivalent AlAl8Fe4 cuboctahedra, faces with four equivalent FeAl12 cuboctahedra, and faces with sixteen equivalent AlAl8Fe4 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.61–2.76 Å.