• Formula : C3Cl2O
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.5745
    b = 5.6898
    c = 8.7004
    α = 90.0
    β = 105.952
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 128
  • Band gap = 1.4252 eV
    Direct Gap = 1.472 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    On the accurate estimation of intermolecular interactions and charge transfer: the case of TTF-CA,
    Faraday Discussions 135, 217 (2007)

Band structure with spin-orbit coupling