• Formula : H10C9O4
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 4.4235
    b = 5.685
    c = 8.705
    α = 80.819
    β = 79.943
    γ = 81.804
  • Number of atoms per primitive cell = 23
    Total number of electrons per primitive cell = 70
  • Band gap = 3.3437 eV
    Direct Gap = 3.523 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    2-Hydroxyethyl 4-hydroxybenzoate,
    Acta Crystallographica Section E 67, o442 (2011)

Band structure with spin-orbit coupling