• Formula : SbI3(BrCl3)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.132
    b = 7.22
    c = 7.752
    α = 87.98
    β = 82.99
    γ = 81.13
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 82
  • Band gap = 1.0807 eV
    Direct Gap = 1.099 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 26404

Band structure with spin-orbit coupling