• Formula : Sb2PbO6
  • Space Group : P-31m (162)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.3006
    b = 5.3006
    c = 5.3792
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 60
  • Band gap = 2.031 eV
    Direct Gap = 2.416 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure of Pb Sb2 O6 and its relationship to the crystal chemistry of Pb O2 in antimonial lead-acid batteries,
    Journal of Solid State Chemistry 71, 12 (1987)

Band structure with spin-orbit coupling