• Formula : LiHS
  • Space Group : P4_2/mbc (135)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.829
    b = 7.829
    c = 6.143
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 80
  • Band gap = 3.5998 eV
    Direct Gap = 3.600 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The low-temperature structure of Li S H,
    Phase Transition 76, 187 (2003)

Band structure with spin-orbit coupling