We perform first-principles calculations on the Mo/Zr-alloyed ${\mathrm{ThMn}}_{12}$-structure prototype ${\mathrm{CeFe}}_{12}$ to explore its electronic and magnetic properties and potential for permanent magnet applications. A recent experiment has shown that the Mo/Zr-alloyed ${\mathrm{CeFe}}_{12}$ phase with the symmetry $I4/mmm$ can be stabilized in bulk. It encourages an investigation into the intrinsic magnetic characteristics of the base structure ${\mathrm{CeFe}}_{12}$ and the effect of transition metal alloying in it. Our calculations reveal that the base structure prototype ${\mathrm{CeFe}}_{12}$ in its tetragonal phase exhibits uniaxial magnetic anisotropy with a magnetic anisotropy energy ($K_1$) $\sim 1\mathrm{MJ}/{\mathrm{m}}^{-3}$ and a substantial magnetic moment of $\sim 1.8\mathrm{T}$, showing its promise as a permanent magnet. The introduction of the stabilizing transition metals Zr, Mo, and W reduces these values but still keeps the materials very promising. Notably, when 50% of Ce is substituted by Sm in Mo-alloyed ${\mathrm{CeFe}}_{12}$, the $K_1$ is significantly enhanced, accompanied by a fairly decent magnetic moment of $\sim 1.2\mathrm{T}$. These findings establish this alloy as a strong candidate for high-performance permanent magnet applications. This study emphasizes the importance of strategic element substitution and site selection in transition metal-alloyed ${\mathrm{CeFe}}_{12}$ to achieve both structural stability and remarkable magnetic properties.

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• Density of states
• Electronic structure
• Magnetic anisotropy
• Magnetic order
• Magnetism
• Spin-orbit coupling