• Formula : Na3AlF6
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.935
    b = 7.935
    c = 7.935
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 72
  • Band gap = 5.8614 eV
    Direct Gap = 5.861 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-temperature powder synchrotron diffraction studies of synthetic cryolite Na3AlF6 Locality: synthetic Sample: T = 600 C, ordered model,
    Journal of Solid State Chemistry 177, 654 (2004)

Band structure with spin-orbit coupling