• Formula : Si3Mo5
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.647
    b = 9.647
    c = 4.915
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 164
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.665
    Topological Z2 indices ν = (1;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 644413

Band structure with spin-orbit coupling