• Formula : TlAgI2
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.34
    b = 8.34
    c = 7.66
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 76
  • Band gap = 1.1422 eV
    Direct Gap = 1.142 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Etude structurale et diagrammes de phases des systemes Ag I - In I et Ag I - In I3,
    Bulletin de la Societe Chimique de France (Vol=Year) 1972, 3028 (1972)

Band structure with spin-orbit coupling