• Formula : LiInS2
  • Space Group : Pna2_1 (33)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.474
    b = 6.887
    c = 8.05
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 112
  • Band gap = 2.3606 eV
    Direct Gap = 2.361 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and crystal stucture of lithium thioindate,
    Doklady Akademii Nauk SSSR 280, 398 (1985)

Band structure with spin-orbit coupling