• Formula : Zr(MoO4)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 11.4243
    b = 7.9297
    c = 7.461
    α = 90.0
    β = 122.15
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 160
  • Band gap = 2.9098 eV
    Direct Gap = 2.989 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 420668

Band structure with spin-orbit coupling