• Formula : Ba2In2O5
  • Space Group : Ima2 (46)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 16.7191
    b = 6.0833
    c = 5.9563
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 152
  • Band gap = 1.0151 eV
    Direct Gap = 1.015 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural transformation of the oxygen and proton conductor Ba2 In2 O5 in humid air: an in-situ X-ray powder diffraction study,
    Solid State Ionics 116, 211 (1999)

Band structure with spin-orbit coupling