• Formula : Mo3P
  • Space Group : I-42m (121)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 9.7925
    b = 9.7925
    c = 4.8246
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 188
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.684
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Phase Equilibria in the Mo-Fe-P System at 800 \% C and Structure of Ternary Phosphide (Mo1-xFex)3P (0.10 <=x<= 0.15),
    Inorganic Chemistry 52, 983 (2013)

Band structure with spin-orbit coupling