• Formula : K3SeO4F
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.3262
    b = 7.3262
    c = 11.112
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 128
  • Band gap = 4.1863 eV
    Direct Gap = 4.311 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 82750

Band structure with spin-orbit coupling