• Formula : H2C3Cl
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 14.762
    b = 5.832
    c = 4.039
    α = 90.0
    β = 112.78
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 84
  • Band gap = 4.0279 eV
    Direct Gap = 4.071 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    \a-Phase <i>p</i>-Dichlorobenzene at 293K,
    Acta Crystallographica Section C 53, 1932 (1997)

Band structure with spin-orbit coupling