• Formula : HC2F
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.4238
    b = 11.59
    c = 7.0473
    α = 90.0
    β = 112.783
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 96
  • Band gap = 4.7694 eV
    Direct Gap = 4.810 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    1,2,3-Trifluorobenzene,
    Acta Crystallographica Section E 65, o2670 (2009)

Band structure with spin-orbit coupling