• Formula : H2CClF
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.7676
    b = 4.1477
    c = 5.0206
    α = 90.0
    β = 108.205
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 40
  • Band gap = 6.0043 eV
    Direct Gap = 6.037 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Neutron powder-profile study of chlorofluoromethane,
    Acta Crystallographica Section C 58, o672 (2002)

Band structure with spin-orbit coupling