• Formula : Ba(AuO2)2
  • Space Group : I4_1/a (88)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.4297
    b = 6.4297
    c = 10.251
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 112
  • Band gap = 1.4882 eV
    Direct Gap = 1.531 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    M Au2 O4 (M=Sr, Ba), die ersten Oxoaurate(III) mit dreidimensional vernetzter anionischer Teilstruktur,
    Journal of Solid State Chemistry 118, 247 (1995)

Band structure with spin-orbit coupling