• Formula : P(CF3)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.297
    b = 6.816
    c = 8.028
    α = 108.58
    β = 99.66
    γ = 103.29
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 110
  • Band gap = 4.1715 eV
    Direct Gap = 4.308 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Element-Element Bonds. IX.1 Structures of Tetrakis(trifluoromethyl)diphosphane and -diarsane: Experimental and Theoretical Investigations,
    Inorganic Chemistry 38, 1099 (1999)

Band structure with spin-orbit coupling