• Formula : CsYZnSe3
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.1409
    b = 15.8145
    c = 10.9284
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 100
  • Band gap = 2.0743 eV
    Direct Gap = 2.093 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Tuning of Optical Band Gaps: Syntheses, Structures, Magnetic Properties, and Optical Properties of CsLnZnSe3 (Ln = Sm, Tb, Dy, Ho, Er, Tm, Yb, and Y),
    Inorganic Chemistry 41, 1199 (2002)

Band structure with spin-orbit coupling