Materials Data on HfMg3 by Materials Project

Dataset · Tue May 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1731623· OSTI ID:1731623

Mg3Hf is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight equivalent Mg and four equivalent Hf atoms to form MgHf4Mg8 cuboctahedra that share corners with four equivalent MgHf4Mg8 cuboctahedra, corners with eight equivalent HfMg12 cuboctahedra, edges with twenty-four MgHf4Mg8 cuboctahedra, faces with six equivalent HfMg12 cuboctahedra, and faces with twelve MgHf4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. All Mg–Hf bond lengths are 3.15 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Hf atoms to form MgHf4Mg8 cuboctahedra that share corners with twelve equivalent MgHf4Mg8 cuboctahedra, edges with eight equivalent HfMg12 cuboctahedra, edges with sixteen MgHf4Mg8 cuboctahedra, faces with four equivalent HfMg12 cuboctahedra, and faces with fourteen MgHf4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. All Mg–Hf bond lengths are 3.16 Å. Hf is bonded to twelve Mg atoms to form HfMg12 cuboctahedra that share corners with four equivalent HfMg12 cuboctahedra, corners with eight equivalent MgHf4Mg8 cuboctahedra, edges with eight equivalent HfMg12 cuboctahedra, edges with sixteen equivalent MgHf4Mg8 cuboctahedra, faces with four equivalent HfMg12 cuboctahedra, and faces with fourteen MgHf4Mg8 cuboctahedra.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1731623
• Report Number(s): mp-1094185
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Hf-Mg
HfMg3
crystal structure