• Formula : H2C4O5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 10.1125
    b = 6.6535
    c = 11.3255
    α = 90.0
    β = 107.191
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 96
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.172
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Rapid structure determination of the hydrogen-containing compound Cs~2~C~2~O~4~·H~2~O by joint single-crystal X-ray and powder neutron diffraction,
    Acta Crystallographica Section B 63, 426 (2007)

Band structure with spin-orbit coupling