• Formula : BH3OF4
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.758
    b = 6.047
    c = 6.352
    α = 80.4
    β = 79.48
    γ = 88.25
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 80
  • Band gap = 6.1272 eV
    Direct Gap = 6.158 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 15591

Band structure with spin-orbit coupling