• Formula : SbTe2F6
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.7
    b = 16.252
    c = 8.076
    α = 100.56
    β = 102.67
    γ = 97.47
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 118
  • Band gap = 1.0596 eV
    Direct Gap = 1.284 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Charge-transfer interactions in the square-planar chalcogen cations, M4(2+), preparation and crystal structures of the compounds (Se4) (Sb2 F4) (Sb2 F5) (Sb F6), (Se4) (Al Cl4), and (Te4) (Sb F6)2,
    Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry (1972-) 1982, 765 (1982)

Band structure with spin-orbit coupling