• Formula : LiFeSO4F
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.18003
    b = 5.49165
    c = 7.2289
    α = 106.4864
    β = 107.186
    γ = 97.9098
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 96
  • Band gap = 0.3415 eV
    Direct Gap = 0.363 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 182944

Band structure with spin-orbit coupling