• Formula : ZrNiH3
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.53
    b = 10.48
    c = 4.3
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 34
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.657
    Topological Z2 indices ν = (1;110)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 43277

Band structure with spin-orbit coupling