• Formula : Na2CO3
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.92
    b = 5.245
    c = 6.05
    α = 90.0
    β = 101.35
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 80
  • Band gap = 3.9041 eV
    Direct Gap = 3.923 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Sodium carbonate revisited Locality: synthetic Sample: Gamma phase, T = 295 K,
    Acta Crystallographica, Section B 59, 337 (2003)

Band structure with spin-orbit coupling