• Formula : P
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 11.45
    b = 5.503
    c = 11.261
    α = 71.84
    β = 90.37
    γ = 71.56
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 120
  • Band gap = 3.2513 eV
    Direct Gap = 3.259 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of ordered white phosphorus (beta-P) Locality: synthetic Sample: at T = 158.15 K Note: beta phase; transforms from alpha phase at T = 196.75 K,
    Phosphorus and Sulfur and the Related Elements 30, 507 (1987)

Band structure with spin-orbit coupling