• Formula : Na4CO4
  • Space Group : R3 (146)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 4.45335
    b = 4.45335
    c = 4.45335
    α = 88.0978
    β = 88.0978
    γ = 88.0978
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 64
  • Band gap = 3.325 eV
    Direct Gap = 3.663 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 245412

Band structure with spin-orbit coupling