• Formula : CO2
  • Space Group : P3_221 (154)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.011
    b = 4.011
    c = 4.214
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 48
  • Band gap = 6.8671 eV
    Direct Gap = 7.441 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Mathematical Modeling of the structures and bulk moduli of TX2 quartz and cristobalite structure types, T = C, Si, Ge and X = O, S,
    Materials Research Society Symposia Proceedings 121, 155 (1988)

Band structure with spin-orbit coupling