• Formula : MoO2
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.611
    b = 4.856
    c = 5.629
    α = 90.0
    β = 120.95
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 52
  • Band gap = 0.0 eV
    Direct Gap = 0.114 eV
    Metallicity = 0.261
    Topological Z2 indices ν = (0;100)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 108875

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes