• Formula : ZnNi(CN)4
  • Space Group : P4_2/mcm (132)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.2629
    b = 5.2629
    c = 12.987
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 116
  • Band gap = 2.7426 eV
    Direct Gap = 2.768 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 169760

Band structure with spin-orbit coupling