• Formula : H3OF
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.216
    b = 4.184
    c = 6.233
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 64
  • Band gap = 6.8666 eV
    Direct Gap = 6.867 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 24382

Band structure with spin-orbit coupling