• Formula : CO2
  • Space Group : P4_2/mnm (136)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.5161
    b = 3.5161
    c = 4.1043
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 32
  • Band gap = 5.8825 eV
    Direct Gap = 6.623 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure of CO2 phase II - P=25.8 GPa, T=295 K,
    Physical Review B 89, 144101 (2014)

Band structure with spin-orbit coupling