• Formula : H4C3O4
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.1578
    b = 5.3301
    c = 8.292
    α = 108.262
    β = 100.971
    γ = 95.138
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 80
  • Band gap = 2.2883 eV
    Direct Gap = 2.328 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Thermal Expansion in Alkane Diacids---Another Property Showing Alternation in an Odd--Even Series,
    Crystal Growth & Design 13, 3651 (2013)

Band structure with spin-orbit coupling