Materials Data on Ce2AlFe3 by Materials Project

Abstract

Ce2Fe3Al is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Ce, nine equivalent Fe, and three equivalent Al atoms. There are one shorter (2.94 Å) and three longer (3.27 Å) Ce–Ce bond lengths. There are six shorter (3.02 Å) and three longer (3.08 Å) Ce–Fe bond lengths. All Ce–Al bond lengths are 3.10 Å. Fe is bonded to six equivalent Ce, four equivalent Fe, and two equivalent Al atoms to form FeCe6Al2Fe4 cuboctahedra that share corners with four equivalent AlCe6Fe6 cuboctahedra, corners with fourteen equivalent FeCe6Al2Fe4 cuboctahedra, edges with six equivalent FeCe6Al2Fe4 cuboctahedra, faces with six equivalent AlCe6Fe6 cuboctahedra, and faces with twelve equivalent FeCe6Al2Fe4 cuboctahedra. All Fe–Fe bond lengths are 2.63 Å. Both Fe–Al bond lengths are 2.57 Å. Al is bonded to six equivalent Ce and six equivalent Fe atoms to form AlCe6Fe6 cuboctahedra that share corners with six equivalent AlCe6Fe6 cuboctahedra, corners with twelve equivalent FeCe6Al2Fe4 cuboctahedra, edges with six equivalent AlCe6Fe6 cuboctahedra, and faces with eighteen equivalent FeCe6Al2Fe4 cuboctahedra.