• Formula : SnMo3
  • Space Group : Pm-3n (223)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.094
    b = 5.094
    c = 5.094
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 112
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.805
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-pressure high-temperature synthesis of a new beta-wolfram compound Mo3 Sn,
    Journal of Physics and Chemistry of Solids 25, 1499 (1964)

Band structure with spin-orbit coupling