• Formula : NbSbF10
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.64
    b = 9.58
    c = 7.38
    α = 87.2
    β = 99.9
    γ = 106.5
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 176
  • Band gap = 4.8912 eV
    Direct Gap = 4.896 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Fluoride crystal structures. Part XX. Niobium pentafluoride antimony pentafluoride,
    Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry (1972-) 1972, 2325 (1972)

Band structure with spin-orbit coupling