• Formula : Mo
  • Space Group : Im-3m (229)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.141
    b = 3.141
    c = 3.141
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 1
    Total number of electrons per primitive cell = 14
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.546
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Precision determination of lattice constants Locality: synthetic Sample: at T = 25 C Note: lattice parameter is average of two samples,
    Journal of Chemical Physics 3, 605 (1935)

Band structure with spin-orbit coupling