• Formula : KBa4Au(CO)4
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.9366
    b = 5.9366
    c = 15.2423
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 100
  • Band gap = 2.399 eV
    Direct Gap = 2.399 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zur Kenntnis des ersten Barium-Kalium-Oxo-AcetylenidoAurats(III): K Ba4 Au O4 (C2)2,
    Journal of Alloys Compd. 206, 259 (1994)

Band structure with spin-orbit coupling