• Formula : H4C3O2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.868
    b = 5.643
    c = 8.364
    α = 100.843
    β = 100.289
    γ = 105.706
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 56
  • Band gap = 3.317 eV
    Direct Gap = 3.317 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Dimethyl fumarate,
    Acta Crystallographica Section E 60, o917 (2004)

Band structure with spin-orbit coupling