• Formula : CsFeCl4
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.423
    b = 11.71
    c = 7.145
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 180
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.545
    Topological Z2 indices ν = (1;011)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Chlorometallate(III) mit Barytstruktur: Cs Fe Cl4 und Cs Al Cl4,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 436, 87 (1977)

Band structure with spin-orbit coupling