Materials Data on PmHo3 by Materials Project

Abstract

Ho3Pm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded to eight Ho and four equivalent Pm atoms to form HoPm4Ho8 cuboctahedra that share corners with four equivalent PmHo12 cuboctahedra, corners with fourteen HoPm4Ho8 cuboctahedra, edges with six equivalent PmHo12 cuboctahedra, edges with twelve HoPm4Ho8 cuboctahedra, faces with four equivalent PmHo12 cuboctahedra, and faces with sixteen HoPm4Ho8 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.53–3.66 Å. There are two shorter (3.54 Å) and two longer (3.63 Å) Ho–Pm bond lengths. In the second Ho site, Ho is bonded to eight Ho and four equivalent Pm atoms to form HoPm4Ho8 cuboctahedra that share corners with four equivalent PmHo12 cuboctahedra, corners with fourteen HoPm4Ho8 cuboctahedra, edges with six equivalent PmHo12 cuboctahedra, edges with twelve HoPm4Ho8 cuboctahedra, faces with four equivalent PmHo12 cuboctahedra, and faces with sixteen HoPm4Ho8 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.53–3.66 Å. There are two shorter (3.54 Å) and two longer (3.63 Å) Ho–Pm bond lengths. In the third Ho site, Ho is bonded to eight Ho and four equivalent Pm atoms to form HoPm4Ho8 cuboctahedra that share corners with four equivalent PmHo12 cuboctahedra, corners with fourteen HoPm4Ho8 cuboctahedra, edges with six equivalent PmHo12 cuboctahedra, edges with twelve HoPm4Ho8 cuboctahedra, faces with four equivalent PmHo12 cuboctahedra, and faces with sixteen HoPm4Ho8 cuboctahedra. There are two shorter (3.54 Å) and two longer (3.63 Å) Ho–Pm bond lengths. Pm is bonded to twelve Ho atoms to form PmHo12 cuboctahedra that share corners with six equivalent PmHo12 cuboctahedra, corners with twelve HoPm4Ho8 cuboctahedra, edges with eighteen HoPm4Ho8 cuboctahedra, faces with eight equivalent PmHo12 cuboctahedra, and faces with twelve HoPm4Ho8 cuboctahedra.