• Formula : NbPS
  • Space Group : Immm (71)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.438
    b = 11.88
    c = 4.725
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 48
  • Band gap = 0.0 eV
    Direct Gap = 0.060 eV
    Metallicity = 0.466
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The synthesis, crystal structure, and superconducting properties of niobium phosphorus sulfide, niobium phosphorus selenide, and tantalum phosphorus sulfide,
    Inorganic Chemistry 8, 2690 (1969)

Band structure with spin-orbit coupling