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Title: Identification and properties of the non-cubic phases of Mg 2Pb

Mg 2Pb occurs in the cubic fluorite structure and is a semimetal with a band structure strongly affected by spin-orbit interaction on the Pb p states. Its properties are therefore of interest in the context of topological materials. In addition a different phase of Mg 2Pb was experimentally reported, but its crystal structure and properties remain unknown. Here we determine the structure of this phase using ab initio evolutionary methods and report its properties. The energy of one tetragonal phase, space group P4/ nmm, is 2 meV per atom higher than that of the ground state structure supporting the experimental observation. We find this tetragonal phase to be a compenstated anisotropic metal with strong spin orbit effects. As a result, many other metastable structures have also been identified, especially one orthorhombic structure, space group Pnma, of which energy is 17 meV per atom higher than that of ground state structure and which perhaps could be the phase that was reported based on similarity of lattice parameters.
 [1] ;  [2] ; ORCiD logo [2]
  1. Jilin Univ., Changchun (China); Univ. of Missouri, Columbia, MO (United States)
  2. Univ. of Missouri, Columbia, MO (United States)
Publication Date:
Grant/Contract Number:
Published Article
Journal Name:
AIP Advances
Additional Journal Information:
Journal Volume: 6; Journal Issue: 12; Journal ID: ISSN 2158-3226
American Institute of Physics (AIP)
Research Org:
Univ. of Southern California, Los Angeles, CA (United States); Univ. of Missouri, Columbia, MO (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
36 MATERIALS SCIENCE; Structure prediction
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1364426; OSTI ID: 1399578; OSTI ID: 1421046