• Formula : Cs2LiNbS4
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.9186
    b = 7.2518
    c = 9.7609
    α = 96.65
    β = 92.239
    γ = 91.279
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 116
  • Band gap = 2.4841 eV
    Direct Gap = 2.594 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 414187

Band structure with spin-orbit coupling