• Formula : YB4Mo
  • Space Group : Pbam (55)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.016
    b = 11.65
    c = 3.598
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 148
  • Band gap = 0.0 eV
    Direct Gap = 0.113 eV
    Metallicity = 0.250
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The system yttrium - molybdenum - boron and yttrium tungsten - boron,
    Izvestiya Akademii Nauk SSSR, Neorganicheskie Materialy 9, 1697 (1973)

Band structure with spin-orbit coupling