• Formula : CdBiClO2
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.5878
    b = 4.1397
    c = 6.0594
    α = 90.0
    β = 101.529
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 92
  • Band gap = 2.8582 eV
    Direct Gap = 3.016 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    CdBiO~2~Cl: synthesis and powder structure solution,
    Acta Crystallographica Section C 57, 1367 (2001)

Band structure with spin-orbit coupling