• Formula : C
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 2.52
    b = 2.52
    c = 4.12
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 16
  • Band gap = 3.3976 eV
    Direct Gap = 4.784 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Possible 3D carbon structures as progressive intermediates in graphite to diamond phase transition Note: mathematical model, phase: diamond(hex),
    Journal of Solid State Chemistry 148, 278 (1999)

Band structure with spin-orbit coupling