• Formula : K2NaAlF6
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.116
    b = 8.116
    c = 8.116
    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 = 7.1867 eV
    Direct Gap = 7.187 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure refinement of elpasolite from Cetine mine, Tuscany, Italy Locality: Cetine mine, Tuscany, Italy,
    Neues Jahrbuch fur Mineralogie, Monatshefte 1987, 481 (1987)

Band structure with spin-orbit coupling