• Formula : AgH4CN4
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.782
    b = 6.171
    c = 6.588
    α = 67.99
    β = 71.93
    γ = 86.89
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 78
  • Band gap = 2.7572 eV
    Direct Gap = 3.110 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Polymeric di-\m-azido-\m-1,2-diaminoethane-disilver(I),
    Acta Crystallographica Section E 60, m652 (2004)

Band structure with spin-orbit coupling