• Formula : KH3C2O3
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.809
    b = 5.589
    c = 9.853
    α = 100.71
    β = 90.06
    γ = 92.48
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 76
  • Band gap = 5.372 eV
    Direct Gap = 5.405 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 77115

Band structure with spin-orbit coupling