• Formula : O2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.85
    b = 5.556
    c = 3.678
    α = 90.0
    β = 116.2
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 48
  • Band gap = 0.0 eV
    Direct Gap = 0.401 eV
    Metallicity = 0.146
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 236857

Band structure with spin-orbit coupling