• Formula : H3C2O
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.795
    b = 6.076
    c = 6.441
    α = 91.97
    β = 111.59
    γ = 101.82
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 68
  • Band gap = 3.2998 eV
    Direct Gap = 3.326 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    2,5-Dihydroxy-2,5-dimethylcyclohexane-1,4-dione,
    Acta Crystallographica Section E 63, o4703 (2007)

Band structure with spin-orbit coupling