• Formula : K2AgI3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 10.01
    b = 4.78
    c = 19.32
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 200
  • Band gap = 2.4092 eV
    Direct Gap = 2.409 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Dipotassium silver triiodide,
    Acta Crystallographica B (24,1968-38,1982) 31, 2339 (1975)

Band structure with spin-orbit coupling