• Formula : Rb3CoO2
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 12.3489
    b = 7.6648
    c = 6.2251
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 224
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.119
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Rb3 Co O2, a novel oxocobaltate(I) synthesized via the azide/nitrate route,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 627, 2115 (2001)

Band structure with spin-orbit coupling