• Formula : KAuF6
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.496
    b = 7.496
    c = 7.315
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 62
  • Band gap = 2.4134 eV
    Direct Gap = 2.413 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    X-ray single crystal structures of Cd (Au F6)2, Mg (H F) Au F4 Au F6 and K Au F6 and vibrational spectra of Cd (Au F6)2 and K Au F6,
    Solid State Sciences 8, 671 (2006)

Band structure with spin-orbit coupling