Published October 21, 2025
| Version v1
Dataset
Open
Novomag magnetic materials database
Authors/Creators
-
1.
Ames National Laboratory
-
2.
The University of Texas at Austin
Description
Database statistics:
A total of 3,826 entries, including 300+ Fe-based rare-earth-free magnets discovered through our adaptive genetic algorithm (AGA) searches, are registered in our database.
Footnotes:
- Formation energy:
We perform DFT calculations to calculate the total enegies of all the structures. The formation energy is computed with respect to a linear combination of the total energies of reference elemental phases. When the formation energies are plotted as a function of chemical composition, a set of stable compounds forms a convex hull, which represents a boundary (theoretical lower limit) in a compositional phase diagram. Metastable compounds lie above the hull, and the energy relative to the hull (distance to the hull) is a useful quantity to examine the metastability of a new compound. The lower the formation energy above the convex hull, the more likely it is for the material to exist. - Magnetic anisotropy constants:
Magnetic anisotropy constant, Ka-c, is defined as Ka-c = Ea-Ec, where Ea and Ec are the total energies per volume for the magnetization oriented along the crystallographic a and c axes, respectively. Similarly, Kb-c and Kb-a are defined as Kb-c = Eb-Ec and Kb-a = Eb-Ea, respectively. For cubic crystal systems, magnetic anisotropy constant is calculated as Kd-a = Ed-Ea, where Ed is the total energy per volume for the magnetization oriented along the body-diagonal direction of the unit cell.
Collaborative PIs:
- James R. Chelikowsky (University of Texas at Austin)
- Kai-Ming Ho and Cai-Zhuang Wang (Iowa State University)
- David Sellmyer and XiaoShan Xu (University of Nebraska–Lincoln)
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements:
- M. Sakurai, R. Wang, T. Liao, C. Zhang, H. Sun, Y. Sun, H. Wang, X. Zhao, S. Wang, B. Balasubramanian, X. Xu, D. J. Sellmyer, V. Antropov, J. Zhang, C.-Z. Wang, K.-M. Ho, J. R. Chelikowsky,
"Discovering rare-earth-free magnetic materials through the development of a database," [selected as Editors' Suggestion]
Phys. Rev. Materials 4, 114408 (2020).
DOI: 10.1103/PhysRevMaterials.4.114408 - B. Balasubramanian, M. Sakurai, C.-Z. Wang, X. Xu, K.-M. Ho, J. R. Chelikowsky, and D. J. Sellmyer,
"Synergistic computational and experimental discovery of novel magnetic materials," [Review article]
Mol. Syst. Des. Eng., 5, 1098-1117 (2020).
DOI: 10.1039/D0ME00050G - Portal page: https://www.novomag.physics.iastate.edu/structure-database
Files
magdb.json
Files
(25.7 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:1cc9f28ccf77be0869b2a5a7e614d7ec
|
25.7 MB | Preview Download |
Additional details
Related works
- Is described by
- Journal article: 10.1103/PhysRevMaterials.4.114408 (DOI)
- Journal article: 10.1039/D0ME00050G (DOI)