• Formula : Zn(H4N5)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.1216
    b = 6.2805
    c = 7.072
    α = 68.443
    β = 89.36
    γ = 89.197
  • Number of atoms per primitive cell = 19
    Total number of electrons per primitive cell = 70
  • Band gap = 4.165 eV
    Direct Gap = 4.209 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 421952

Band structure with spin-orbit coupling