• Formula : H4C3O2
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 4.558
    b = 4.747
    c = 8.15
    α = 76.92
    β = 75.61
    γ = 82.17
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 56
  • Band gap = 3.6547 eV
    Direct Gap = 3.754 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    2,3-Dideoxy-<small>D</small>-<i>erythro</i>-hex-2-enono-1,5-lactone and 1,4-Lactone Obtained from Tri-<i>O</i>-acetyl-<small>D</small>-glucal,
    Acta Crystallographica Section C 51, 1330 (1995)

Band structure with spin-orbit coupling