• Formula : O2
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 2.83
    b = 2.83
    c = 10.21
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 12
  • Band gap = 0.0 eV
    Direct Gap = 0.027 eV
    Metallicity = 0.525
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 190369

Band structure with spin-orbit coupling