• Formula : H2C2O
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.0156
    b = 6.9262
    c = 7.0836
    α = 112.956
    β = 97.227
    γ = 107.388
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 64
  • Band gap = 3.9925 eV
    Direct Gap = 4.100 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Can the thermal expansion be controlled by varying the hydrogen bond dimensionality in polymorphs?,
    New J. Chem. 39, 3345 (2015)

Band structure with spin-orbit coupling