• Formula : CO2
  • Space Group : Pbcn (60)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.3441
    b = 6.111
    c = 4.285
    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 = 0.5282 eV
    Direct Gap = 0.795 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of bent carbon dioxide phase IV Sample: P = 15 GPa, the authors think this structure is correct,
    Physical Review B 68, 014107 (2003)

Band structure with spin-orbit coupling