• Formula : TePb2O5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.5353
    b = 5.7142
    c = 10.8981
    α = 90.0
    β = 91.33
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 128
  • Band gap = 2.1428 eV
    Direct Gap = 2.356 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Lead-tellurium oxysalts from Otto Mountain near Baker, California: I. Ottoite, Pb2TeO5, a new mineral with chains of tellurate octahedra,
    American Mineralogist 95, 1329 (2010)

Band structure with spin-orbit coupling