• Formula : Ba3In2Cl2O5
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.2359
    b = 4.2359
    c = 24.92899
    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 = 1.6797 eV
    Direct Gap = 2.375 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ueber ein neues Halogenooxoindat: Ba3 In2 O5 Cl2 mit Sr3 Ti2 O7 Struktur,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 584, 125 (1990)

Band structure with spin-orbit coupling