• Formula : H5(C2O)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.7888
    b = 5.8066
    c = 6.7136
    α = 105.021
    β = 105.843
    γ = 92.465
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 66
  • Band gap = 2.693 eV
    Direct Gap = 2.728 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Polyunsaturated Dicarboxylate Tethers Connecting Dimolybdenum Redox and Chromophoric Centers: Syntheses, Structures, and Electrochemistry,
    Journal of the American Chemical Society 125, 5436 (2003)

Band structure with spin-orbit coupling