• Formula : Ni(BMo)2
  • Space Group : Immm (71)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.07
    b = 4.55
    c = 3.18
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 44
  • Band gap = 0.0 eV
    Direct Gap = 0.029 eV
    Metallicity = 0.126
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of Mo2 Ni B2 and analogous compounds,
    Dopovidi Akademii Nauk Ukrains'koi RSR 1966, 1290 (1966)

Band structure with spin-orbit coupling