• Formula : H2C2O
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 3.9158
    b = 7.1104
    c = 7.871
    α = 90.0
    β = 100.59
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 64
  • Band gap = 3.8994 eV
    Direct Gap = 3.899 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