• Formula : KAuI3
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 7.283
    b = 9.259
    c = 11.587
    α = 90.0
    β = 93.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 164
  • Band gap = 0.6758 eV
    Direct Gap = 0.676 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur der Salze K2 Au2 I6 und Cs2 Agx Au(I)1-x Au(III) Br6. Ein Beitrag zur Kristallchemie der Alkalihexahalogenoaurate(I,III),
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (33,1978-41,1986) 34, 1047 (1979)

Band structure with spin-orbit coupling