• Formula : KNbF6
  • Space Group : P-4c2 (116)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.18
    b = 5.18
    c = 10.05
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 128
  • Band gap = 2.9122 eV
    Direct Gap = 2.918 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur des Kaliumhexafluoroniobats und des Kaliumhexafluorotantalats,
    Acta Crystallographica (1,1948-23,1967) 11, 80 (1958)

Band structure with spin-orbit coupling