• Formula : Na(CO)2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.4925
    b = 6.8152
    c = 10.3525
    α = 90.0
    β = 91.56
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 116
  • Band gap = 2.5928 eV
    Direct Gap = 2.593 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 154355

Band structure with spin-orbit coupling