• Formula : Zr(MoO4)2
  • Space Group : Pmn2_1 (31)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.87961
    b = 7.3156
    c = 9.13945
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 160
  • Band gap = 2.7607 eV
    Direct Gap = 2.799 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 98167

Band structure with spin-orbit coupling