• Formula : MoPO7
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.758
    b = 6.339
    c = 7.054
    α = 90.0
    β = 110.13
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 122
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.748
    Topological Z2 indices ν = (1;011)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Revised crystal structure of molybdenum hydroxymonophosphate, (MoO2).(H2O).(P(O3OH)) _cod_database_code 1001833,
    Zeitschrift fur Kristallographie 212, 792 (1997)

Band structure with spin-orbit coupling