• Formula : MoPbO4
  • Space Group : I4_1/a (88)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.434
    b = 5.434
    c = 12.107
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 104
  • Band gap = 2.6238 eV
    Direct Gap = 2.740 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Natural wulfenite: structural refinement by single-crystal X-ray diffraction Locality: Monte Cengio, Vicenza, Italy,
    Neues Jahrbuch fur Mineralogie, Monatshefte 1999, 281 (1999)

Band structure with spin-orbit coupling