• Formula : Sn(Mo2O3)2
  • Space Group : P4/mbm (127)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.5804
    b = 9.5804
    c = 2.8436
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 212
  • Band gap = 0.0 eV
    Direct Gap = 0.012 eV
    Metallicity = 0.775
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis, characterization, and electronic structure of a new molybdenum bronze Sn Mo4 O6,
    Chemistry of Materials (1,1989-) 13, 1625 (2001)

Band structure with spin-orbit coupling