• Formula : NaF
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.64
    b = 4.64
    c = 4.64
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 16
  • Band gap = 6.2699 eV
    Direct Gap = 6.270 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Thermal expansion of sodium fluoride and sodium bromide Note: T = 68.1 C, rocksalt structure,
    Acta Crystallographica 14, 794 (1961)

Band structure with spin-orbit coupling