• Formula : Sb(IF3)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.995
    b = 10.054
    c = 9.177
    α = 122.85
    β = 119.08
    γ = 90.66
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 122
  • Band gap = 0.5805 eV
    Direct Gap = 0.635 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 63301

Band structure with spin-orbit coupling