• Formula : HC
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.522
    b = 5.4396
    c = 7.6726
    α = 90.0
    β = 110.55
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 60
  • Band gap = 4.4352 eV
    Direct Gap = 4.498 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Association CH···\p and No van der Waals Contacts at the Lowest Limits of Crystalline Benzene I and II Stability Regions†,
    Crystal Growth & Design 10, 3461 (2010)

Band structure with spin-orbit coupling