• Formula : Cs2AgI3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 14.39
    b = 15.16
    c = 5.02
    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 = 2.4755 eV
    Direct Gap = 2.476 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Crystal Structure of K2 Cu Cl3 and Isomorphous Substances,
    Acta Crystallographica (1,1948-23,1967) 2, 158 (1949)

Band structure with spin-orbit coupling