• Formula : NaC4N3
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.705
    b = 9.198
    c = 7.741
    α = 105.76
    β = 100.16
    γ = 88.31
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 80
  • Band gap = 3.6724 eV
    Direct Gap = 3.698 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 31926

Band structure with spin-orbit coupling