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The Fe$_5$PB$_2$ compound offers tunable magnetic properties via thepossibility of various combinations of substitutions on the Fe and P-sites.Here, we present a combined computational and experimental study of themagnetic properties of (Fe$_{1-x}$Co$_{x}$)$_5$PB$_2$. Computationally, we areable to explore the full concentration range, while the real samples were onlyobtained for 0 <= x <= 0.7. The calculated magnetic moments, Curietemperatures, and magnetocrystalline anisotropy energies (MAEs) are found todecrease with increasing Co concentration. Co substitution allows for tuningthe Curie temperature in a wide range of values, from about six hundred to zerokelvins. As the MAE depends on the electronic structure in the vicinity ofFermi energy, the geometry of the Fermi surface of Fe$_5$PB$_2$ and thek-resolved contributions to the MAE are discussed. Low temperature measurementsof an effective anisotropy constant for a series of(Fe$_{1-x}$Co$_{x}$)$_5$PB$_2$ samples determined the highest value of 0.94 MJm$^{-3}$ for the terminal Fe$_5$PB$_2$ composition, which then decreases withincreasing Co concentration, thus confirming the computational result that Coalloying of Fe$_5$PB$_2$ is not a good strategy to increase the MAE of thesystem. However, the relativistic version of the fixed spin moment methodreveals that a reduction in the magnetic moment of Fe$_5$PB$_2$, by about 25%,produces a fourfold increase of the MAE. Furthermore, calculations for(Fe$_{0.95}$X$_{0.05}$)$_5$PB$_2$ (X = 5$d$ element) indicate that 5% doping ofFe$_5$PB$_2$ with W or Re should double the MAE. These are results of highinterest for, e.g., permanent magnet applications, where a large MAE iscrucial.

Magnetocrystalline anisotropy of Fe5PB2 and its alloys with Co and 5d elements: a combined first-principles and experimental study