• Formula : Ca(C2N3)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 12.44553
    b = 6.07973
    c = 7.89812
    α = 90.0
    β = 98.864
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 112
  • Band gap = 4.6058 eV
    Direct Gap = 4.612 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 411362

Band structure with spin-orbit coupling