• Formula : BiPbClO2
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.627
    b = 5.575
    c = 12.425
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 96
  • Band gap = 1.7889 eV
    Direct Gap = 1.813 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Perite, a new oxyhalide mineral from Langban, Sweden Locality: Langban, Sweden,
    Arkiv for Mineralogi och Geologi 2, 565 (1960)

Band structure with spin-orbit coupling