• Formula : C
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 2.5221
    b = 2.5221
    c = 12.3557
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 48
  • Band gap = 4.3813 eV
    Direct Gap = 5.309 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Calculated X-ray diffraction data for diamond polytypes Note: hexagonal, 6H structure Note: theoretically calculated structure values,
    Journal of the American Ceramic Society 75, 1876 (1992)

Band structure with spin-orbit coupling