• Formula : CdI2
  • Space Group : P3m1 (156)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 4.24
    b = 4.24
    c = 47.86
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 21
    Total number of electrons per primitive cell = 182
  • Band gap = 1.9491 eV
    Direct Gap = 2.170 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structures of three Cd I2 polytypes,
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 139, 147 (1974)

Band structure with spin-orbit coupling