Materials Data on La3Mg by Materials Project

Abstract

MgLa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve La atoms to form MgLa12 cuboctahedra that share corners with four equivalent MgLa12 cuboctahedra, corners with eight equivalent LaLa8Mg4 cuboctahedra, edges with eight equivalent MgLa12 cuboctahedra, edges with sixteen equivalent LaLa8Mg4 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with fourteen LaLa8Mg4 cuboctahedra. There are four shorter (3.56 Å) and eight longer (3.64 Å) Mg–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Mg and eight equivalent La atoms to form LaLa8Mg4 cuboctahedra that share corners with four equivalent LaLa8Mg4 cuboctahedra, corners with eight equivalent MgLa12 cuboctahedra, edges with twenty-four LaLa8Mg4 cuboctahedra, faces with six equivalent MgLa12 cuboctahedra, and faces with twelve LaLa8Mg4 cuboctahedra. All La–La bond lengths are 3.64 Å. In the second La site, La is bonded to four equivalent Mg and eight La atoms to form LaLa8Mg4 cuboctahedra that share corners with twelve equivalent LaLa8Mg4 cuboctahedra, edges with eight equivalent MgLa12 cuboctahedra, edges with sixteen LaLa8Mg4 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with fourteen LaLa8Mg4 cuboctahedra. All La–La bond lengths are 3.56 Å.