Crystal and electronic structure and physical properties of Ni5P4

Ni5P4 crystallizes in hexagonal symmetry, space group P63mc, and adopts its own non-centrosymmetric structure type with lattice constants a=6.78982(4), c=10.98679(7) Å according to x-ray powder diffraction. Calorimetric, magnetic and transport studies of Ni5P4 reveal a Pauli-paramagnetic, normal metallic behavior down to 380 mK. The experimental value of the electronic Sommerfeld coefficient γ=13.2 mJ/(mol K2) as well as ab initio electronic structure calculations indicate a moderate electronic density of states at the Fermi level situated near the upper edge of essentially filled d-bands.