• Formula : As2PbO6
  • Space Group : P-31m (162)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.8698
    b = 4.8698
    c = 5.4837
    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 = 2.6716 eV
    Direct Gap = 2.672 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 81063

Band structure with spin-orbit coupling