• Formula : C2(OF2)3
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.81
    b = 7.477
    c = 7.993
    α = 78.91
    β = 86.12
    γ = 83.49
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 136
  • Band gap = 4.7561 eV
    Direct Gap = 4.795 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 401780

Band structure with spin-orbit coupling