• Formula : BH2S3N3F4
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.445
    b = 7.346
    c = 9.473
    α = 85.89
    β = 83.92
    γ = 82.13
  • Number of atoms per primitive cell = 13
    Total number of electrons per primitive cell = 66
  • Band gap = 2.3977 eV
    Direct Gap = 2.402 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 201705

Band structure with spin-orbit coupling