• Formula : CsTaGeS5
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.012
    b = 7.202
    c = 9.267
    α = 68.55
    β = 77.27
    γ = 74.75
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 112
  • Band gap = 0.7968 eV
    Direct Gap = 0.814 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 417875

Band structure with spin-orbit coupling