• Formula : NiS
  • Space Group : R3m (160)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.64
    b = 5.64
    c = 5.64
    α = 116.6
    β = 116.6
    γ = 116.6
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 48
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.430
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Roentgenographische Untersuchungen der Kristallstrukturen von Magnetkies, Breithauptit, Pentlandit, Millerit und verwandten Verbindungen,
    Geologiska Foereningens i Stockholm Foerhandlingar 47, 19 (1925)

Band structure with spin-orbit coupling