• Formula : Na4CO4
  • Space Group : I-42m (121)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 7.74088
    b = 7.74088
    c = 4.03695
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 64
  • Band gap = 3.1526 eV
    Direct Gap = 3.153 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 245408

Band structure with spin-orbit coupling