• Formula : NiAs2
  • Space Group : Pnnm (58)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.7583
    b = 5.7954
    c = 3.5449
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 40
  • Band gap = 0.0 eV
    Direct Gap = 0.032 eV
    Metallicity = 0.448
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Compounds with the marcasite type crystal structure. XIII. Structural and magnetic properties of CrtFe1-tAs2, CrtFe1-tSb2, Fe1-tNitAs2 and Fe1-tNitSb2 Locality: synthetic Sample: NiAs2,
    Acta Chemica Scandinavica A 33, 469 (1979)

Band structure with spin-orbit coupling