• Formula : Cs2SiF6
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.89
    b = 8.89
    c = 8.89
    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 = 6.2138 eV
    Direct Gap = 6.244 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die kristallchemische Verwandtschaft zwischen Germanium und Silicium.,
    Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der Elementarprozesse, Aufbau der Materie 31, 292 (1936)

Band structure with spin-orbit coupling