• Formula : Na3H5(CO2)4
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.532
    b = 8.437
    c = 8.503
    α = 113.52
    β = 93.06
    γ = 79.47
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 96
  • Band gap = 4.5508 eV
    Direct Gap = 4.603 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 109935

Band structure with spin-orbit coupling