An integrated data-driven approach combined with a high-throughput framework based on first-principles calculations was employed to discover novel rare-earth-free permanent magnets, focusing on binary alloys. Compounds were systematically screened based on their elemental composition, structure, stability, and magnetization. Density functional theory (DFT) calculations were performed on selected candidates to evaluate their magnetocrystalline anisotropy energy and Curie temperature ($T_{\mathrm{C}}$), leading to the identification of 10 promising materials. Out of these, a thorough literature review confirmed the novelty of ZnFe, while ${\mathrm{Fe}}_8\mathrm{N}$ corresponds to the well-known ${\mathrm{Fe}}_{16}{\mathrm{N}}_2$ phase, extensively investigated in thin-film form, but with limited data available for its bulk counterpart. Our computational analysis addresses this gap by providing valuable insight into its bulk magnetic properties, thereby supporting its continued relevance as a high-performance rare-earth-free magnet and reinforcing the effectiveness of our screening strategy. Their ferromagnetic ground state was verified via DFT, and structural stability confirmed through negative formation enthalpies, phonon spectra, and elastic criteria. Tetragonal ZnFe and ${\mathrm{Fe}}_8\mathrm{N}$ exhibit high saturation magnetization ($>1\mathrm{T}$), large anisotropy constants ($>0.5\text{MJ}/{\mathrm{m}}^3$), and high $T_{\mathrm{C}}$ ($>1200\mathrm{K}$). Their magnetic hardness parameters ($\kappa$ = 0.85 for ZnFe and 0.70 for ${\mathrm{Fe}}_8\mathrm{N}$) further support their potential as gap magnets. These findings underscore the effectiveness of our high-throughput screening strategy, offering a theoretical blueprint for the experimental realization of rare-earth-free permanent magnets.

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• Electronic structure
• First-principles calculations
• Magnetic interactions
• Magnetism