• Formula : KAuF4
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.99
    b = 5.99
    c = 11.38
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 2.2533 eV
    Direct Gap = 2.253 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Fluoride crystal structures. Part VIII. Neutron diffraction studies of potassium tetrafluorobromate(III) and potassium tetrafluoroaurate(III),
    Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971) 1969, 1936 (1969)

Band structure with spin-orbit coupling