• Formula : AgSe3I
  • Space Group : Pmna (53)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 14.935
    b = 4.589
    c = 8.254
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 144
  • Band gap = 1.3117 eV
    Direct Gap = 1.355 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    (Ag I)2 Te6 and (Ag I)2 Se6: New composite materials with cyclic Te6 and Se6 molecules stabilized in the "solid solvent" Ag I,
    European Journal of Inorganic Chemistry 2004, 4755 (2004)

Band structure with spin-orbit coupling