• Formula : Cs4Fe2S5
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.6783
    b = 8.8557
    c = 10.6768
    α = 79.013
    β = 85.151
    γ = 80.185
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 164
  • Band gap = 0.0 eV
    Direct Gap = 0.011 eV
    Metallicity = 0.439
    Topological Z2 indices ν = (0;101)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Cs8[Fe4S10] and Cs7[Fe4S8], Two New Sulfido Ferrates with Different Tetrameric anions.,
    Inorganic chemistry 54, 1038 (2015)

Band structure with spin-orbit coupling