• Formula : C5N4
  • Space Group : R3c (161)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 9.062
    b = 9.062
    c = 11.625
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 80
  • Band gap = 6.2909 eV
    Direct Gap = 6.303 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 2130

Band structure with spin-orbit coupling