• Formula : HC3F2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.4719
    b = 10.285
    c = 6.342
    α = 90.0
    β = 107.97
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 108
  • Band gap = 3.7951 eV
    Direct Gap = 4.119 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    C-H...F Interactions in the Crystal Structures of Some Fluorobenzenes,
    Journal of the American Chemical Society 120, 8702 (1998)

Band structure with spin-orbit coupling