• Formula : CO2
  • Space Group : Pn-3m (224)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.63
    b = 5.63
    c = 5.63
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 64
  • Band gap = 1.7292 eV
    Direct Gap = 1.729 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The structure of solid nitrous oxide and carbon dioxide,
    Koninklijke Nederlandse Akademie van Wetenschappen, Series B: Physical Sciences: Proceedings 27, 839 (1924)

Band structure with spin-orbit coupling