• Formula : NaPF6
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.614
    b = 7.614
    c = 7.614
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 56
  • Band gap = 7.8908 eV
    Direct Gap = 7.891 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structures of some cubic hexafluorophosphates at ambient temperatures,
    Journal of Fluorine Chemistry 101, 173 (2000)

Band structure with spin-orbit coupling