• Formula : LiAu(S2O7)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.322
    b = 6.4969
    c = 8.3672
    α = 107.982
    β = 90.171
    γ = 102.583
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 122
  • Band gap = 2.371 eV
    Direct Gap = 2.380 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 422909

Band structure with spin-orbit coupling