• Formula : Al6C3N2
  • Space Group : R3m (160)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 13.47
    b = 13.47
    c = 13.47
    α = 13.85
    β = 13.85
    γ = 13.85
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 40
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.475
    Topological Z2 indices ν = (1;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 14399

Band structure with spin-orbit coupling

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