• Formula : Ba3In2Br2O5
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.2546
    b = 4.2546
    c = 25.85519
    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 = 1.5364 eV
    Direct Gap = 2.122 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ueber ein weiteres Halogeno-Oxoindat Ba3 In2 O5 Br2 mit Sr3 Ti2 O7- Struktur,
    Journal of Alloys Compd. 183, 24 (1992)

Band structure with spin-orbit coupling