• Formula : Mo2S3
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.092
    b = 3.208
    c = 8.6335
    α = 90.0
    β = 102.43
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 92
  • Band gap = 0.0 eV
    Direct Gap = 0.021 eV
    Metallicity = 0.866
    Topological Z2 indices ν = (1;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure and phase transitions of molybdenum(III) sulfide and some related phases,
    Journal of Solid State Chemistry 2, 188 (1970)

Band structure with spin-orbit coupling