• Formula : P
  • Space Group : Cmce (64)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.3133
    b = 10.473
    c = 4.374
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 20
  • Band gap = 0.0 eV
    Direct Gap = 0.007 eV
    Metallicity = 0.018
    Topological Z2 indices ν = (1;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Effect of pressure on bonding in black phosphorus Locality: synthetic Note: pressures calculated from the measured unit cell volume,
    Journal of Chemical Physics 71, 1718 (1979)

Band structure with spin-orbit coupling