• Formula : Cs2GeCl6
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 10.21
    b = 10.21
    c = 10.21
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 64
  • Band gap = 1.8603 eV
    Direct Gap = 1.860 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Chlorogermanic Acid and the Chlorogermanates. Properties and Crystal Structure of Cesium Hexachlorogermanate,
    Journal of the American Chemical Society 62, 546 (1940)

Band structure with spin-orbit coupling