• Formula : H2CCl2
  • Space Group : Pbcn (60)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.924
    b = 7.793
    c = 9.335
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 80
  • Band gap = 5.0549 eV
    Direct Gap = 5.126 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    In-situ high-pressure crystallization and compression of halogen contacts in dichloromethane,
    Acta Crystallographica, Section B 61, 595 (2005)

Band structure with spin-orbit coupling