• Formula : CdNCl3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 8.96
    b = 14.87
    c = 3.97
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 152
  • Band gap = 0.0 eV
    Direct Gap = 0.005 eV
    Metallicity = 0.361
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Crystal Structure of Ammonium Cadmium Chloride, N H4 Cd Cl3 _cod_database_code 1010376,
    Journal of the American Chemical Society 60, 2886 (1938)

Band structure with spin-orbit coupling