Materials Data on CeMg5 by Materials Project

Abstract

Mg5Ce is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with eighteen MgCe3Mg9 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve MgCe3Mg9 cuboctahedra, faces with six equivalent CeCe6Mg6 cuboctahedra, and faces with fourteen MgCe3Mg9 cuboctahedra. There are three shorter (3.16 Å) and six longer (3.18 Å) Mg–Mg bond lengths. All Mg–Ce bond lengths are 3.42 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with eighteen MgCe3Mg9 cuboctahedra, a faceface with one CeCe6Mg6 cuboctahedra, and faces with nineteen MgCe3Mg9 cuboctahedra. There are six shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgCe3Mg9 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgCe3Mg9 cuboctahedra. There are six shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with eighteen MgCe3Mg9 cuboctahedra, a faceface with one CeCe6Mg6 cuboctahedra, and faces with nineteen MgCe3Mg9 cuboctahedra. There are three shorter (3.16 Å) and six longer (3.18 Å) Mg–Mg bond lengths. Ce is bonded to six equivalent Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve equivalent MgCe3Mg9 cuboctahedra, faces with six equivalent CeCe6Mg6 cuboctahedra, and faces with fourteen MgCe3Mg9 cuboctahedra. All Ce–Ce bond lengths are 3.18 Å.