• Formula : SbP(OF3)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.565
    b = 7.406
    c = 7.443
    α = 88.865
    β = 76.367
    γ = 83.364
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 128
  • Band gap = 5.0835 eV
    Direct Gap = 5.086 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 51535

Band structure with spin-orbit coupling