• Formula : MoPb2O5
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 14.2221
    b = 5.7852
    c = 7.3262
    α = 90.0
    β = 114.168
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 144
  • Band gap = 2.6543 eV
    Direct Gap = 2.911 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The low thermal gradient Czochralski crystal growth and microstructural properties of a Pb2MoO5(20−1) cleaved surface,
    CrystEngComm 17, 4512 (2015)

Band structure with spin-orbit coupling