• Formula : Al5C3N
  • Space Group : P6_3mc (186)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 3.281
    b = 3.281
    c = 21.67
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 64
  • Band gap = 0.0 eV
    Direct Gap = 0.726 eV
    Metallicity = 0.092
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The structures of the aluminum carbonitrides. II,
    Acta Crystallographica (1,1948-23,1967) 20, 538 (1966)

Band structure with spin-orbit coupling

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