• Formula : MgMoH2O5
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.662
    b = 5.861
    c = 6.869
    α = 100.84
    β = 95.03
    γ = 106.57
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 112
  • Band gap = 4.2496 eV
    Direct Gap = 4.341 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 202695

Band structure with spin-orbit coupling