• Formula : H10C7O5
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.0392
    b = 5.4022
    c = 7.5864
    α = 99.295
    β = 102.547
    γ = 102.956
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 68
  • Band gap = 4.6528 eV
    Direct Gap = 4.703 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling