• Formula : Sr3Sc2Cu2S2O5
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.0758
    b = 4.0758
    c = 25.985
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 116
  • Band gap = 1.5845 eV
    Direct Gap = 1.585 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 88425

Band structure with spin-orbit coupling