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DOE OSTI2020

Materials Data on Er6Fe23 by Materials Project

Er6Fe23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.88–3.03 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.52–2.90 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to three equivalent Er and nine Fe atoms. There are three shorter (2.45 Å) and three longer (2.53 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. In the fourth Fe site, Fe is bonded to four equivalent Er and eight Fe atoms to form a mixture of face and corner-sharing FeEr4Fe8 cuboctahedra.

36 MATERIALS SCIENCE↗

NASA NTRS1979

Studies of magnetostriction and spin polarized band structures of rare earth intermetallics

Anisotropic magnetostriction measurements of R6Fe23, R = (Tb, Dy, Ho, and Er) were carried out from 77 K to room temperature. Magnetic fields up to 2.1 Tesla were applied. All the compounds exhibited large magnetostrictions at 77 K, the largest effect being obtained for Tb6Fe23. Saturation magnetostriction values for the compounds were also determined for 77 K and room temperature. Results of the temperature dependence of magnetostriction for Er6Fe23 are in good agreement with Callen and Callen's single ion theory. Therefore, the main sources of magnetostriction in this compound is the Er ion. The spin-up and spin-down electronic energy bands, the density of states and the magnetic moments of YCo5, SmCo5, and GdCo5 were calculated by the spin polarized augmented plane wave technique. The calculations obtained show the origin of the moment, provide good estimates of its magnitude and variation, and the reasons for those variations. They also show the important role of partial charge transfer and of d-d electronic coupling. Calculations for LaNi5 and GdNi5 systems are discussed.

Wallace, W. E.↗