• Formula : C
  • Space Group : P6/mmm (191)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.89
    b = 4.89
    c = 3.88
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 40
  • Band gap = 0.5198 eV
    Direct Gap = 1.862 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The carbon allotrope hexagonite and its potential synthesis from cold compression of carbon nanotubes Locality: hypothetical structure,
    Journal of Chemical Theory and Computation 2, 775 (2006)

Band structure with spin-orbit coupling