• Formula : CsSb2F7
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 19.315
    b = 6.878
    c = 5.594
    α = 90.0
    β = 90.09
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 136
  • Band gap = 4.3589 eV
    Direct Gap = 4.409 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The geometry of the heptafluorodiantimonate ion. The crystal structure of cesium heptafluorodiantimonate(III),
    Inorganic Chemistry 10, 2793 (1971)

Band structure with spin-orbit coupling