• Formula : Si2Mo
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.2
    b = 3.2
    c = 7.861
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 22
  • Band gap = 0.0 eV
    Direct Gap = 0.040 eV
    Metallicity = 0.239
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ueber die Kristallstruktur von Mo Si~2~ und W Si~2~,
    Zeitschrift fuer Physikalische Chemie (Leipzig) 128, 39 (1927)

Band structure with spin-orbit coupling