• Formula : H4C9OF4
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 4.0302
    b = 6.24
    c = 8.22
    α = 104.97
    β = 92.28
    γ = 91.73
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 74
  • Band gap = 3.4283 eV
    Direct Gap = 3.555 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal engineering with p-substituted 4-ethynylbenzenes using the C?H?O supramolecular synthon,
    CrystEngComm 6, 184 (2004)

Band structure with spin-orbit coupling