• Formula : KH4O2F
  • Space Group : Pmc2_1 (26)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 4.082
    b = 5.182
    c = 8.825
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 64
  • Band gap = 5.3586 eV
    Direct Gap = 5.525 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 165371

Band structure with spin-orbit coupling