• Formula : GeBi2O5
  • Space Group : Cmc2_1 (36)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 15.667
    b = 5.493
    c = 5.376
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 128
  • Band gap = 2.4247 eV
    Direct Gap = 2.535 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Modelling the crystal structures of Aurivillius phases,
    Solid State Ionics 140, 115 (2001)

Band structure with spin-orbit coupling