• Formula : NiAs2
  • Space Group : Pbca (61)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.753
    b = 5.799
    c = 11.407
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 160
  • Band gap = 0.0 eV
    Direct Gap = 0.008 eV
    Metallicity = 0.281
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of pararammelsbergite (NiAs2),
    American Mineralogist 57, 1 (1972)

Band structure with spin-orbit coupling