• Formula : Ba3In2O6
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.1868
    b = 4.1868
    c = 21.70409
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 92
  • Band gap = 0.9533 eV
    Direct Gap = 1.427 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zur Kristallstruktur von Ba3 In2 O6,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 559, 89 (1988)

Band structure with spin-orbit coupling