• Formula : HC3Cl2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.8016
    b = 10.6369
    c = 9.4866
    α = 92.072
    β = 98.966
    γ = 96.52
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 108
  • Band gap = 3.4831 eV
    Direct Gap = 3.649 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Single-crystal X-ray and neutron powder diffraction investigation of the phase transition in tetrachlorobenzene,
    Acta Crystallographica Section B 62, 287 (2006)

Band structure with spin-orbit coupling