• Formula : B2Mo
  • Space Group : P6/mmm (191)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.039
    b = 3.039
    c = 3.055
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 20
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.667
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Untersuchung der Dreistoffsysteme der Va- und VIa-Metalle mit Bor und Kohlenstoff,
    Zeitschrift fuer Metallkunde 54, 345 (1963)

Band structure with spin-orbit coupling