Crystal structure and magnetic properties of Al2NdNi3 studied by experimental and first-principles

The Al2NdNi3 single-phase alloy was prepared by melting stoichiometric Al, Nd, and Ni in the nonconsumable arc furnace filled with argon and then homogenizing annealing at a high temperature. The crystal structure of Al2NdNi3 was analyzed by an X-ray powder diffraction technique, Rietveld refinement analysis, and the first-principles simulation calculation method. The results show that Al2NdNi3 crystallizes in ordered variant of CaCu5-type structure (space group P6/mmm, No. 191, hP6), and the lattice parameters of a ​= ​5.1247 (1) Å, c ​= ​4.0941 (1) Å, Z ​= ​1 and Dcalc ​= ​6.68 ​g/cm3. The temperature-dependent susceptibility data shows field sensitive behaviour of Al2NdNi3 with low temperature transformation of magnetic ordering below ~100 ​K Al2NdNi3 exhibits ferromagnetic properties at low temperatures and has a Curie temperature (Tc) of 253 ​K in field of 50 ​Oe with the saturation magnetic moment (Ms) of 0.25 μB/f.u. in field of 8 ​T and coercivity (Hc) of 0.16 ​T at 2 ​K. The simulation results also show that Al2NdNi3 is a ferromagnet with a spontaneous magnetic moment of 0.28 μB/f.u., and it is believed that the spontaneous magnetization of this alloy originate from the electron spin in the Nd(1a)-4f band.