• Formula : HC
  • Space Group : Pa3 (205)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.105
    b = 6.105
    c = 6.105
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 40
  • Band gap = 5.684 eV
    Direct Gap = 5.704 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structures of cubic and orthorhombic phases of acetylene by single-crystal neutron diffraction,
    Acta Crystallographica Section B 48, 726 (1992)

Band structure with spin-orbit coupling