Theoretical study of phase stability, magnetization and lattice vibrations of Fe23CB6 structure with Cr23C6 prototype

The new intermetallics Fe23CB6 have been studied to ascertain the effect of ternary element C on the phase stability and site preference. Fe23CB6 may form with Cr23C6 prototype structure, and the carbons atoms are positioned at 4a sites. The calculated lattice constants are found to agree with report in literatures. We have calculated the magnetic moments of Fe22NiB6, Fe23C6, Fe23B6 and Fe23CB6 compounds. Furthermore, the total and partial phonon densities of states are evaluated first for Fe23C6, Fe23B6 and Fe23CB6. The analysis of the inverted potentials explains qualitatively the contributions of different atoms to the vibrational modes.