• Formula : Mg(C2N3)2
  • Space Group : Pnnm (58)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.17141
    b = 7.16968
    c = 7.4035
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 112
  • Band gap = 5.0384 eV
    Direct Gap = 5.038 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 411361

Band structure with spin-orbit coupling