• Formula : ZrMo3
  • Space Group : Pm-3n (223)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.942
    b = 4.942
    c = 4.942
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 92
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.613
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ueber weitere Zirkonverbindungen mit Uebergangselementen,
    Naturwissenschaften 30, 149 (1942)

Band structure with spin-orbit coupling