A ternary Fe-Mn-B alloy with a body-centered tetragonal or orthorhombic crystal structure, where boron occupies interstitial sites, will exhibit a high Curie temperature (>500 K), moderate magnetic density (~0.09 μB/atom), moderate complexity (≤20 atoms/unit cell), and acceptable formation energy (e_hull ≤ 0.3 eV/atom), while achieving enhanced magnetic anisotropy energy sufficient for permanent magnet applications. Optimization of composition or structure may improve thermodynamic stability and magnetic density further.
Property | Value |
|---|---|
composition | MnFe4(CoB2)2 |
space group | 1 |
score | 0.731 |
generation method | multiple_mutations |
number of trials | 5 |
Property | Value |
|---|---|
curie_temperature | 566.12 |
magnetic_density | 0.109971 |
cost | 9.61 |
e_hull | 0.272572 |
dynamic_stability | True |
High Curie temperature and magnetic density combined with low cost and dynamic stability demonstrate that MnFe4(CoB2)2 is a promising magnetic material candidate. The main bottleneck is its thermodynamic metastability, which could be addressed by exploring synthesis conditions, doping, or alloying to lower the energy above hull and improve phase stability.
Phase diagram of MnFe4(CoB2)2; e_above_hull: 0.272572 eV/atom; predicted_stable: False
iteration | composition | sg | method | score |
|---|---|---|---|---|
0 | Fe4Mn3B4 | 1 | from_scratch | 0.722149 |
1 | MnFe4(CoB2)2 | 1 | multiple_mutations | 0.730585 |
2 | Fe4Mn1Co1B4 | 1 | from_scratch | 0.5837270000000001 |
3 | MnFe4(CoB2)2 | 1 | mutation_failed | 0.730585 |
4 | MnFe4(CoB2)2 | 1 | mutation_failed | 0.730585 |