• Formula : MgTe(PbO3)2
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.9838
    b = 7.9838
    c = 7.9838
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 80
  • Band gap = 2.7142 eV
    Direct Gap = 2.714 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Rietveld refinement of the incommensurate structure of the elpasolite (ordered perovskite) Pb2 Mg Te O6,
    Journal of Physics: Condensed Matter 10, 6461 (1998)

Band structure with spin-orbit coupling