• Formula : CN2
  • Space Group : I-4m2 (119)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 2.469
    b = 2.469
    c = 5.991
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 14
  • Band gap = 0.1717 eV
    Direct Gap = 0.173 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 247678

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes