• Formula : NaCO2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.482
    b = 5.262
    c = 10.432
    α = 90.0
    β = 93.08
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 100
  • Band gap = 2.5411 eV
    Direct Gap = 2.613 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Effect of hydrostatic pressure on the crystal structure of sodium oxalate: x-ray diffraction study and ab initio simulations,
    Zeitschrift fuer Kristallographie (149,1979-) 221, 186 (2006)

Band structure with spin-orbit coupling