• Formula : LiH3C2O5
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.056
    b = 6.14
    c = 3.411
    α = 95.06
    β = 98.93
    γ = 78.57
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 44
  • Band gap = 3.3618 eV
    Direct Gap = 3.471 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 246786

Band structure with spin-orbit coupling