• Formula : K4CdCl6
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 12.06
    b = 12.06
    c = 14.77
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 180
  • Band gap = 4.2284 eV
    Direct Gap = 4.251 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Struktur von Kaliumcadmiumchlorid K4 Cd Cl6,
    Naturwissenschaften 41, 280 (1954)

Band structure with spin-orbit coupling