• Formula : LiMoS2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.963
    b = 6.386
    c = 6.25
    α = 88.6
    β = 89.07
    γ = 120.06
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 116
  • Band gap = 0.2758 eV
    Direct Gap = 0.281 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure of nanocrystalline materials using atomic pair distribution function analysis: study of Li Mo S2,
    Physical Review, Serie 3. B - Condensed Matter (18,1978-) 65, 0921051 (2002)

Band structure with spin-orbit coupling