• Formula : H3(C3F)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.0929
    b = 7.3053
    c = 7.6069
    α = 108.7974
    β = 98.662
    γ = 108.823
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 82
  • Band gap = 2.9015 eV
    Direct Gap = 2.911 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    M=N\a Cycloaddition and N\a-N\b Insertion in the Reactions of Titanium Hydrazido Compounds with Alkynes: A Combined Experimental and Computational Study,
    Journal of the American Chemical Society 132, 10484 (2010)

Band structure with spin-orbit coupling