The phase stability, magnetic and vibrational properties of A2Ni21B6  (A=Th, U) and Ce3Pd20Si6

By using the interatomic pair potential obtained with the lattice inversion method, the structural properties of A2Ni21B6(A=Th,U) and Ce3Pd20Si6 compounds with Cr23C6 prototype structure are studied. The phase stability of A2Ni21B6 and Ce3Pd20Si6 is tested by high temperature disturbance under the control of the inverted potentials. The calculated lattice parameters are corresponding to the experimental results. We have calculated the magnetic properties and electronic density of states of Ce3Pd20Si6 compounds. Furthermore, the phonon density of states of A2Ni21B6 and Ce3Pd20Si6, the according specific heat and vibrational entropy are calculated first, and a qualitative analysis with pair potentials is also carried out.