• Formula : Na3AuO2
  • Space Group : P4_2/mnm (136)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.705
    b = 9.705
    c = 4.578
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 200
  • Band gap = 1.9989 eV
    Direct Gap = 1.999 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Oxydation intermetallischer Phasen: Na3(Au O2) aus NaAu und Na2O2,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 549, 26 (1987)

Band structure with spin-orbit coupling