• Formula : C3N4
  • Space Group : R3m (160)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 4.11
    b = 4.11
    c = 4.11
    α = 70.5
    β = 70.5
    γ = 70.5
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 32
  • Band gap = 1.2528 eV
    Direct Gap = 1.275 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 246660

Band structure with spin-orbit coupling