• Formula : HS2N(O2F)2
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.1619
    b = 7.8153
    c = 6.8028
    α = 90.0
    β = 100.411
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 112
  • Band gap = 6.6299 eV
    Direct Gap = 6.731 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 165234

Band structure with spin-orbit coupling