• Formula : ZrMn2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.026
    b = 5.026
    c = 8.258
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 136
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.892
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 643938

Band structure with spin-orbit coupling