• Formula : CsSbF6
  • Space Group : R-3 (148)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.904
    b = 7.904
    c = 8.261
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 56
  • Band gap = 5.7879 eV
    Direct Gap = 5.788 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    X-ray and Raman studies of single crystals of Cs Sb F6,
    Journal of Crystallographic and Spectroscopic Research 14, 505 (1984)

Band structure with spin-orbit coupling