• Formula : Na3SO4F
  • Space Group : R3m (160)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.846
    b = 4.846
    c = 4.846
    α = 91.8
    β = 91.8
    γ = 91.8
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 64
  • Band gap = 3.735 eV
    Direct Gap = 3.735 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Kogarkoite, a new natural phase in the system Na2SO4 - NaF - NaCl,
    American Mineralogist 58, 116 (1973)

Band structure with spin-orbit coupling