• Formula : H3C2O
  • Space Group : Fdd2 (43)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 4.3326
    b = 7.966
    c = 26.889
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 68
  • Band gap = 4.9086 eV
    Direct Gap = 5.077 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    2-Butyne-1,4-diol,
    Acta Crystallographica Section C 52, 2885 (1996)

Band structure with spin-orbit coupling