• Formula : BC2N
  • Space Group : Cm (8)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 3.643
    b = 3.689
    c = 3.643
    α = 87.27
    β = 93.06
    γ = 92.73
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 32
  • Band gap = 0.2449 eV
    Direct Gap = 0.355 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 191801

Band structure with spin-orbit coupling

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