• Formula : MgPbF6
  • Space Group : R-3 (148)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.25
    b = 5.25
    c = 13.96
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 66
  • Band gap = 2.8342 eV
    Direct Gap = 2.880 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Neue Hexafluoroplumbate(IV) Mg Pb F6, Zn Pb F6, Cd Pb F6, Hg Pb F6 und Ni Pb F6,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 368, 271 (1969)

Band structure with spin-orbit coupling