• Formula : NiAs
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.57
    b = 3.57
    c = 5.1
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 30
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.767
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Untersuchungen ueber die Kristallstrukturen von Wurtzit und Rotnickelkies.,
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 58, 203 (1923)

Band structure with spin-orbit coupling