• Formula : CO2
  • Space Group : Pa3 (205)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.4942
    b = 5.4942
    c = 5.4942
    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 = 7.0491 eV
    Direct Gap = 7.049 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Carbon Dioxide at 1.0 GPa,
    Acta Crystallographica Section C 54, 897 (1998)

Band structure with spin-orbit coupling