• Formula : CsWCl6
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 12.097
    b = 6.327
    c = 15.3
    α = 90.0
    β = 128.4
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 130
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.475
    Topological Z2 indices ν = (1;010)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Strukturelle und magnetische Untersuchungen an Hexachlorowolframaten(V),
    Zeitschrift fuer Anorganische und Allgemeine Chemie 431, 123 (1977)

Band structure with spin-orbit coupling