• Formula : MgP4
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.144
    b = 5.085
    c = 7.526
    α = 90.0
    β = 98.66
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 60
  • Band gap = 0.6681 eV
    Direct Gap = 0.668 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Magnesiumpolyphosphid Mg P4,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 422, 219 (1976)

Band structure with spin-orbit coupling