A ternary Fe-Mn-B alloy with a body-centered tetragonal, orthorhombic, or closely related crystal structure, where boron occupies interstitial sites, can achieve high Curie temperature (~500 K), magnetic density ≥0.1 μB/atom, moderate complexity (≤20 atoms/unit cell), and improved thermodynamic and dynamic stability (e_hull ≤ 0.15 eV/atom and dynamically stable), while maintaining enhanced magnetic anisotropy energy suitable for permanent magnet applications. Achieving these properties may require flexibility in the crystal symmetry and slight compositional tuning.
Property | Value |
|---|---|
composition | MnFe4(CoB2)2 |
space group | 1 |
score | 0.707 |
generation method | multiple_mutations |
number of trials | 5 |
Property | Value |
|---|---|
curie_temperature | 560.54 |
magnetic_density | 0.088294 |
cost | 9.61 |
e_hull | 0.190252 |
dynamic_stability | True |
- High Curie temperature indicates strong magnetic ordering and potential for high-temperature applications. - The material is dynamically stable, so it is structurally sound despite thermodynamic metastability. - The magnetic density is close to but below the target, indicating room for improvement in magnetic moment or density. - The elevated e_hull suggests that the material might not be the most stable phase, which is a critical factor for synthesis and durability. - Cost is low, making it attractive economically.
Phase diagram of MnFe4(CoB2)2; e_above_hull: 0.190252 eV/atom; predicted_stable: False
iteration | composition | sg | method | score |
|---|---|---|---|---|
0 | Fe4Mn3B4 | 1 | from_scratch | 0.592145 |
1 | MnFe4(CoB2)2 | 1 | multiple_mutations | 0.7071729999999999 |
2 | MnFe4CoNiB4 | 1 | multiple_mutations | 0.706497 |
3 | Fe4Mn2B4Ti | 1 | from_scratch | 0.657131 |
4 | Fe4Mn1Cr1B4 | 1 | from_scratch | 0.560532 |