• Formula : Ba2In2O5
  • Space Group : Ima2 (46)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.10476
    b = 16.75409
    c = 5.97253
    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 = 0.0 eV
    Direct Gap = 0.007 eV
    Metallicity = 0.243
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of metal cation-doped Ba2 In2 O5 and its oxide ion conductivity,
    Electrochemical Society Proceedings 99, 317 (1999)

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes