• Formula : Zn(NCl)2
  • Space Group : Imma (74)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.78
    b = 8.5
    c = 8.08
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 72
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.771
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstrukturen von Zn(NH3)2Cl2 und Zn(NH3)2Br2 _cod_database_code 1010197,
    Zeitschrift fur Kristallographie 94, 249 (1936)

Band structure with spin-orbit coupling