• Formula : SiB2Mo5
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.013
    b = 6.013
    c = 11.032
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 160
  • Band gap = 0.0 eV
    Direct Gap = 0.028 eV
    Metallicity = 0.696
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Untersuchungen in den Dreistoffsystemen: Molybdaen-Silizium-Bor, Wolfram-Silizium-Bor und in dem System: V Si2 - Ta Si2,
    Monatshefte fuer Chemie und verwandte Teile anderer Wissenschaften (109,1978-) 88, 180 (1957)

Band structure with spin-orbit coupling