• Formula : HCCl2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.1941
    b = 6.186
    c = 7.361
    α = 90.0
    β = 104.9
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 76
  • Band gap = 5.0857 eV
    Direct Gap = 5.162 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Conformational Polymorphs of 1,1,2,2-Tetrachloroethane: Pressure vs.Temperature,
    Chem.Commun. 47, 8769 (2011)

Band structure with spin-orbit coupling