• Formula : LiHS
  • Space Group : Pmc2_1 (26)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.14925
    b = 3.93794
    c = 7.83367
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 40
  • Band gap = 3.5171 eV
    Direct Gap = 3.517 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