• Formula : Mo3S4
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.364
    b = 6.608
    c = 6.809
    α = 103.899
    β = 117.753
    γ = 103.958
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 132
  • Band gap = 0.0 eV
    Direct Gap = 0.031 eV
    Metallicity = 0.280
    Topological Z2 indices ν = (1;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    New Polymorph of Mo3S4 Prepared using a High-pressure Synthesis Technique: Crystal Structure, Electronic Property, and Band Calculation,
    Inorganic Chemistry 52, 7918 (2013)

Band structure with spin-orbit coupling