• Formula : Ca3N2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 15.0498
    b = 3.783
    c = 9.349
    α = 90.0
    β = 100.54
    γ = 90.0
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 120
  • Band gap = 1.3801 eV
    Direct Gap = 1.440 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 162794

Band structure with spin-orbit coupling