• Formula : H2C3O
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.7061
    b = 7.4688
    c = 8.535
    α = 86.62
    β = 85.49
    γ = 87.99
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 80
  • Band gap = 1.6811 eV
    Direct Gap = 1.714 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structures of 2,6-disubstituted naphthalenes,
    Acta Crystallographica Section B 55, 85 (1999)

Band structure with spin-orbit coupling