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  1. We develop an open-access database that provides a large array of datasets specialized for magnetic compounds as well as magnetic clusters. Our focus is on rare-earth-free magnets. Available datasets include (i) crystallography, (ii) thermodynamic properties, such as the formation energy, and (iii) magnetic properties that are essential for magnetic-material design. Our database features a large number of stable and metastable structures discovered through our adaptive genetic algorithm (AGA) searches. Many of these AGA structures have better magnetic properties when compared to those of the existing rare-earth-free magnets and the theoretical structures in other databases. Our database places particular emphasis onmore »site-specific magnetic data, which are obtained by high-throughput first-principles calculations. Such site-resolved data are indispensable for machine-learning modeling. We illustrate how our data-intensive methods promote efficiency of the experimental discovery of new magnetic materials. Our database provides massive datasets that will facilitate an efficient computational screening, machine-learning-assisted design, and the experimental fabrication of new promising magnets.« less
  2. New magnetic materials for energy and information-processing applications are of paramount importance in view of significant global challenges in environmental and information security. The discovery and design of materials requires efficient computational and experimental approaches for high throughput and efficiency. When increasingly powerful computational techniques are combined with special non-equilibrium fabrication methods, the search can uncover metastable compounds with desired magnetic properties. Here we review recent results on novel Fe-, Co- and Mn-rich magnetic compounds with high magnetocrystalline anisotropy, saturation magnetization, and Curie temperature created by combining experiments, adaptive genetic algorithm searches, and advanced electronic-structure computational methods. We discuss structuralmore »and magnetic properties of such materials including Co– and/or Fe–X compounds (X = N, Si, Sn, Zr, Hf, Y, C, S, Ti, or Mn), and their prospects for practical applications.« less