• Formula : Rb5Au3O2
  • Space Group : Pbam (55)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.364
    b = 14.308
    c = 5.679
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 180
  • Band gap = 0.6586 eV
    Direct Gap = 0.689 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Mixed valent gold oxides: syntheses, structures, and properties of Rb5 Au3 O2, Rb7 Au5 O2, and Cs7 Au5 O2,
    Journal of Solid State Chemistry 155, 29 (2000)

Band structure with spin-orbit coupling