• Formula : Cs2CdCl4
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.26
    b = 5.26
    c = 16.88
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 58
  • Band gap = 3.4013 eV
    Direct Gap = 3.913 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The structures of hexagonal Cs Cd Cl3 and tetragonal Cs2 Cd Cl4,
    Acta Crystallographica (1,1948-23,1967) 17, 790 (1964)

Band structure with spin-orbit coupling