• Formula : Cs5CoCl5
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.18
    b = 9.18
    c = 14.47
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 194
  • Band gap = 0.0 eV
    Direct Gap = 0.008 eV
    Metallicity = 0.683
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Structure of Caesium Cobalt Chloride ( Cs3 Co Cl5 ) _cod_database_code 1010481,
    Journal of the Chemical Society 1935, 359 (1935)

Band structure with spin-orbit coupling