Novomag magnetic materials database

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