- Physical Review Journals
All JournalsPhysics Magazine

Physical Review Materials

Reuse & Permissions

It is not necessary to obtain permission to reuse this article or its components as it is available under the terms of the Creative Commons Attribution 4.0 International license. This license permits unrestricted use, distribution, and reproduction in any medium, provided attribution to the author(s) and the published article's title, journal citation, and DOI are maintained. Please note that some figures may have been included with permission from other third parties. It is your responsibility to obtain the proper permission from the rights holder directly for these figures.

Export citation

Export citation

Choose format for download:

Download Citation
  • Open Access

High-throughput quantification of altermagnetic band splitting

Ali Sufyan1,2,3, Brahim Marfoua4, J. Andreas Larsson3,5, Erik van Loon1,2,*, and Rickard Armiento4,†

  • 1NanoLund and Division of Mathematical Physics, Department of Physics, Lund University, SE-221 00 Lund, Sweden
  • 2Wallenberg Initiative Materials Science for Sustainability, Department of Physics, Lund University, SE-221 00 Lund, Sweden
  • 3Applied Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå University of Technology, SE-971 87 Luleå, Sweden
  • 4Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping, Sweden
  • 5Wallenberg Initiative Materials Science for Sustainability, Luleå University of Technology, SE-971 87 Luleå, Sweden

  • *Contact author: erik.van_loon@fysik.lu.se
  • †Contact author: rickard.armiento@liu.se
PDF

Phys. Rev. Materials 10, 044407 – Published 24 April, 2026

DOI: https://doi.org/10.1103/mmdm-hrj4

Abstract

Altermagnetism represents a recently established class of collinear magnetism that combines zero net magnetization with momentum-dependent spin polarization, enabled by symmetry constraints rather than spin-orbit coupling. This distinctive behavior gives rise to sizable spin splitting even in materials composed of light, earth-abundant elements, offering promising prospects for next-generation spintronics applications. Here, we present a comprehensive high-throughput screening of the 2287 entries comprising the MAGNDATA database, integrating symmetry analysis with spin-polarized density functional theory (DFT) calculations to identify and characterize altermagnetic candidates. Our workflow investigates the collinear structures in the data set and collinear versions of the ones reported to be noncollinear, uncovering 180 materials exhibiting significant spin splitting, spanning both metallic and semiconducting systems. Detailed results for all 180 materials are compiled in a dedicated open-access database, but we also particularly discuss UCr2Si2C, NbMnP, and YRuO3 as representative cases with large spin splitting. Furthermore, comparison with the Computational 2D Materials Database (C2DB) and the AiiDA 2D repository gives 9 bulk altermagnets with chemically equivalent 2D counterparts linked to the same ICSD parent entry. Crucially, our momentum-resolved analysis reveals that the spin splitting varies strongly across the Brillouin zone, and that the maximal splitting tends to occur away from the high-symmetry paths, a result that directly informs and guides future photoemission experiments. By expanding the catalog of known altermagnets, this work lays a robust foundation for future experimental and theoretical advances in spintronics and quantum materials discovery.

View figure in article

Physics Subject Headings (PhySH)

Collections

This article appears in the following collection:

Altermagnetic and Related Materials

Editors of Physical Review Materials are pleased to present the Collection on Altermagnetic and Related Materials, highlighting cutting-edge advances in theoretical and experimental identification of novel altermagnetic materials, their properties, and their potential applications. The Collection is being guest-edited by Kirill Belashchenko of the University of Nebraska-Lincoln (USA), Cheng Song of Tsinghua University (China), and Peter Wadley of The University of Nottingham (UK). Every article published in this collection underwent a rigorous peer review process, adhering to the same high standards applied to all papers. The Physical Review Materials editorial team managed the peer review and made all editorial decisions.

Article Text

Supplemental Material

References (57)

  1. L. Šmejkal, J. Sinova, and T. Jungwirth, Beyond conventional ferromagnetism and antiferromagnetism: A phase with nonrelativistic spin and crystal rotation symmetry, Phys. Rev. X 12, 031042 (2022).
  2. L. Šmejkal, J. Sinova, and T. Jungwirth, Emerging research landscape of altermagnetism, Phys. Rev. X 12, 040501 (2022).
  3. I. Mazin and The PRX editors, Editorial: Altermagnetism—A new punch line of fundamental magnetism, Phys. Rev. X 12, 040002 (2022).
  4. K.-H. Ahn, A. Hariki, K.-W. Lee, and J. Kuneš, Antiferromagnetism in RuO2 as d-wave Pomeranchuk instability, Phys. Rev. B 99, 184432 (2019).
  5. M. Naka, S. Hayami, H. Kusunose, Y. Yanagi, Y. Motome, and H. Seo, Spin current generation in organic antiferromagnets, Nat. Commun. 10, 4305 (2019).
  6. L. Šmejkal, R. González-Hernández, T. Jungwirth, and J. Sinova, Crystal time-reversal symmetry breaking and spontaneous Hall effect in collinear antiferromagnets, Sci. Adv. 6, eaaz8809 (2020).
  7. L.-D. Yuan, Z. Wang, J.-W. Luo, E. I. Rashba, and A. Zunger, Giant momentum-dependent spin splitting in centrosymmetric low-z antiferromagnets, Phys. Rev. B 102, 014422 (2020).
  8. S. Hayami, Y. Yanagi, and H. Kusunose, Bottom-up design of spin-split and reshaped electronic band structures in antiferromagnets without spin-orbit coupling: Procedure on the basis of augmented multipoles, Phys. Rev. B 102, 144441 (2020).
  9. H.-Y. Ma, M. Hu, N. Li, J. Liu, W. Yao, J.-F. Jia, and J. Liu, Multifunctional antiferromagnetic materials with giant piezomagnetism and noncollinear spin current, Nat. Commun. 12, 2846 (2021).
  10. I. I. Mazin, K. Koepernik, M. D. Johannes, R. González-Hernández, and L. Šmejkal, Prediction of unconventional magnetism in doped FeSb2, Proc. Natl. Acad. Sci. 118, e2108924118 (2021).
  11. P. Liu, J. Li, J. Han, X. Wan, and Q. Liu, Spin-group symmetry in magnetic materials with negligible spin-orbit coupling, Phys. Rev. X 12, 021016 (2022).
  12. S. Rooj, S. Saxena, and N. Ganguli, Altermagnetism in the orthorhombic Pnma structure through group theory and DFT calculations, Phys. Rev. B 111, 014434 (2025).
  13. S. Hayami, Y. Yanagi, and H. Kusunose, Momentum-dependent spin splitting by collinear antiferromagnetic ordering, J. Phys. Soc. Jpn. 88, 123702 (2019).
  14. J. Krempaský, L. Šmejkal, S. D'souza, M. Hajlaoui, G. Springholz, K. Uhlířová, F. Alarab, P. Constantinou, V. Strocov, D. Usanov, et al., Altermagnetic lifting of Kramers spin degeneracy, Nature (London) 626, 517 (2024).
  15. C.-C. Wei, E. Lawrence, A. Tran, and H. Ji, Crystal chemistry and design principles of altermagnets, ACS Org. Inorg. Au 4, 604 (2024).
  16. O. Fedchenko, J. Minár, A. Akashdeep, S. W. D'Souza, D. Vasilyev, O. Tkach, L. Odenbreit, Q. Nguyen, D. Kutnyakhov, N. Wind, et al., Observation of time-reversal symmetry breaking in the band structure of altermagnetic RuO2, Sci. Adv. 10, eadj4883 (2024).
  17. H. Reichlova, R. Lopes Seeger, R. González-Hernández, I. Kounta, R. Schlitz, D. Kriegner, P. Ritzinger, M. Lammel, M. Leiviskä, A. Birk Hellenes, et al., Observation of a spontaneous anomalous Hall response in the Mn5Si3 d-wave altermagnet candidate, Nat. Commun. 15, 4961 (2024).
  18. S. Reimers, L. Odenbreit, L. Šmejkal, V. N. Strocov, P. Constantinou, A. B. Hellenes, R. Jaeschke Ubiergo, W. H. Campos, V. K. Bharadwaj, A. Chakraborty, et al., Direct observation of altermagnetic band splitting in CrSb thin films, Nat. Commun. 15, 2116 (2024).
  19. L. Šmejkal, A. H. MacDonald, J. Sinova, S. Nakatsuji, and T. Jungwirth, Anomalous Hall antiferromagnets, Nat. Rev. Mater. 7, 482 (2022).
  20. R. Gonzalez Betancourt, J. Zubáč, R. Gonzalez-Hernandez, K. Geishendorf, Z. Šobáň, G. Springholz, K. Olejník, L. Šmejkal, J. Sinova, T. Jungwirth, et al., Spontaneous anomalous Hall effect arising from an unconventional compensated magnetic phase in a semiconductor, Phys. Rev. Lett. 130, 036702 (2023).
  21. L. Šmejkal, A. B. Hellenes, R. González-Hernández, J. Sinova, and T. Jungwirth, Giant and tunneling magnetoresistance in unconventional collinear antiferromagnets with nonrelativistic spin-momentum coupling, Phys. Rev. X 12, 011028 (2022).
  22. R. González-Hernández, L. Šmejkal, K. Výborný, Y. Yahagi, J. Sinova, T. Jungwirth, and J. Železný, Efficient electrical spin splitter based on nonrelativistic collinear antiferromagnetism, Phys. Rev. Lett. 126, 127701 (2021).
  23. H. Bai, Y. Zhang, Y. Zhou, P. Chen, C. Wan, L. Han, W. Zhu, S. Liang, Y. Su, X. Han, et al., Efficient spin-to-charge conversion via altermagnetic spin splitting effect in antiferromagnet RuO2, Phys. Rev. Lett. 130, 216701 (2023).
  24. A. Bose, N. J. Schreiber, R. Jain, D.-F. Shao, H. P. Nair, J. Sun, X. S. Zhang, D. A. Muller, E. Y. Tsymbal, D. G. Schlom, et al., Tilted spin current generated by the collinear antiferromagnet ruthenium dioxide, Nat. Electron. 5, 267 (2022).
  25. S. V. Gallego, J. M. Perez-Mato, L. Elcoro, E. S. Tasci, R. M. Hanson, K. Momma, M. I. Aroyo, and G. Madariaga, MAGNDATA: towards a database of magnetic structures. I. the commensurate case, J. Appl. Crystallogr. 49, 1750 (2016).
  26. S. V. Gallego, J. M. Perez-Mato, L. Elcoro, E. S. Tasci, R. M. Hanson, M. I. Aroyo, and G. Madariaga, Magndata: Towards a database of magnetic structures. ii. the incommensurate case, J. Appl. Crystallogr. 49, 1941 (2016).
  27. X. Wan, S. Mandal, Y. Guo, and K. Haule, High-throughput search for metallic altermagnets by embedded dynamical mean field theory, Phys. Rev. Lett. 135, 106501 (2025).
  28. X. Chen, Y. Liu, P. Liu, Y. Yu, J. Ren, J. Li, A. Zhang, and Q. Liu, Unconventional magnons in collinear magnets dictated by spin space groups, Nature (London) 641 E1 (2025).
  29. Y. Guo, H. Liu, O. Janson, I. C. Fulga, J. van den Brink, and J. I. Facio, Spin-split collinear antiferromagnets: A large-scale ab-initio study, Mater. Today Phys. 32, 100991 (2023).
  30. M. I. Aroyo, J. M. Perez-Mato, C. Capillas, and H. Wondratschek, The Bilbao crystallographic server, in International Tables for Crystallography (International Union of Crystallography, Chester, 2011), pp. 57–69.
  31. A. Smolyanyuk, L. Šmejkal, and I. I. Mazin, A tool to check whether a symmetry-compensated collinear magnetic material is antiferro-or altermagnetic, SciPost Phys. Codebases 30 (2024).
  32. See Supplemental Material at http://link.aps.org/supplemental/10.1103/mmdm-hrj4 for Tables S1–S3 containing high-throughput screening and symmetry data for candidate altermagnets, a table of the sensitivity of band gaps and spin splittings to variations in the Hubbard U values, supplementary figures, and supporting references.
  33. A. Sufyan, B. Marfoua, J. A. Larsson, E. van Loon, and R. Armiento, Anyterial altermagnets database, https://altermagnets.anyterial.se/ (2026), accessed: March 2026.
  34. K. S. Atsushi Togo and I. Tanaka, Spglib: A software library for crystal symmetry search, Sci. Technol. Adv. Mater., Meth. 4, 2384822 (2024).
  35. K. Shinohara, A. Togo, and I. Tanaka, Algorithms for magnetic symmetry operation search and identification of magnetic space group from magnetic crystal structure, Acta Crystallogr. Sect. A 79, 390 (2023).
  36. S. P. Ong, W. D. Richards, A. Jain, G. Hautier, M. Kocher, S. Cholia, D. Gunter, V. L. Chevrier, K. A. Persson, and G. Ceder, Python materials genomics (pymatgen): A robust, open-source Python library for materials analysis, Comput. Mater. Sci. 68, 314 (2013).
  37. R. Armiento, B. Kozinsky, G. Pizzi, et al., High-throughput toolkit (httk), https://httk.org/ (2016), Python package for high-throughput calculations.
  38. P. E. Blöchl, Projector augmented-wave method, Phys. Rev. B 50, 17953 (1994).
  39. G. Kresse and J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 54, 11169 (1996).
  40. G. Kresse and D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B 59, 1758 (1999).
  41. S. Picozzi, Spin–orbit coupling in quantum materials: Emergent phenomena, their modelling and examples from two-dimensional magnets, Riv. Nuovo Cim. 47, 609 (2024).
  42. Z. Liu, M. Ozeki, S. Asai, S. Itoh, and T. Masuda, Chiral split magnon in altermagnetic mnte, Phys. Rev. Lett. 133, 156702 (2024).
  43. P. Lemoine, A. Verniere, M. Pasturel, G. Venturini, and B. Malaman, Unexpected magnetic ordering on the Cr substructure in UCr2Si2C and structural relationships in quaternary U-Cr-Si-C compounds, Inorg. Chem. 57, 2546 (2018).
  44. M. Matsuda, D. Zhang, Y. Kuwata, Q. Zhang, T. Sakurai, H. Ohta, H. Sugawara, K. Takeda, J. Hayashi, and H. Kotegawa, Noncollinear spin structure with weak ferromagnetism in NbMnP, Phys. Rev. B 104, 174413 (2021).
  45. K. Ji, A. Paul, E. Solana-Madruga, A. M. Arevalo-Lopez, U. V. Waghmare, and J. P. Attfield, YRuO3: A quantum weak ferromagnet, Phys. Rev. Mater. 4, 091402 (2020).
  46. S. Haastrup, M. Strange, M. Pandey, T. Deilmann, P. Schmidt, H. Hernández, A. Rubio, and K. Thygesen, The computational 2d materials database: high-throughput modeling and discovery of atomically thin crystals, 2D Mater. 5, 042002 (2018).
  47. G. Pizzi, A. Cepellotti, R. Sabatini, N. Marzari, and B. Kozinsky, Aiida: Automated interactive infrastructure and database for computational science, Comput. Mater. Sci. 111, 218 (2016).
  48. J. Sødequist and T. Olsen, Two-dimensional altermagnets from high throughput computational screening: Symmetry requirements, chiral magnons, and spin-orbit effects, Appl. Phys. Lett. 124, 182409 (2024).
  49. J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77, 3865 (1996).
  50. 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).
  51. A. Jain, S. P. Ong, G. Hautier, et al., Commentary: The materials project: A materials genome approach to accelerating materials innovation, APL Mater. 1, 011002 (2013).
  52. L. Wang, T. Maxisch, and G. Ceder, Oxidation energies of transition metal oxides within the GGA+U framework, Phys. Rev. B 73, 195107 (2006).
  53. M. Roig, A. Kreisel, Y. Yu, B. M. Andersen, and D. F. Agterberg, Minimal models for altermagnetism, Phys. Rev. B 110, 144412 (2024).
  54. A. M. Ganose, A. Searle, A. Jain, and S. M. Griffin, IFermi: A Python library for Fermi surface generation and analysis, J. Open Source Software 6, 3089 (2021).
  55. Łukasz Mentel, Mendeleev: A Python resource for properties of chemical elements, ions, and isotopes, https://pypi.org/project/mendeleev/ (2014).
  56. A. Sufyan, B. Marfoua, J. A. Larsson, E. van Loon, and R. Armiento, Dataset for: High-throughput quantification of altermagnetic band splitting [Data set], Zenodo (2026), https://doi.org/10.5281/zenodo.19109715.
  57. A. Sufyan, B. Marfoua, J. A. Larsson, E. van Loon, and R. Armiento, Anyterial altermagnets: HTTK web app, https://github.com/Anyterial/altermagnets (2026), accessed: 2026.

Outline

Information

Phys. Rev. Materials 10, 044407– Published 24 April, 2026
  • Received 1 December 2025
  • Accepted 13 March 2026
Crossmark - Check for updates button
Creative Commons Logo

Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI. Funded by Bibsam.

Published by the American Physical Society

Sign In to Your Journals Account

Filter

Filter

Article Lookup

Enter a citation