0 | 1 |
---|---|
composition | Fe4Co3Ni2B1 |
space group | 1 |
score | 0.471 |
number of trials | 5 |
Hypothesis: The quaternary intermetallic compound approximating Fe4Co3Ni2B, with 9 atoms per primitive cell, crystallizes in an L10-like layered ordered phase within space group 143. The compound exhibits favorable magnetic properties, featuring a Curie temperature of approximately 622 K and a magnetic moment density near 0.116 μB/ų. Boron incorporation plays a key role in dynamically stabilizing the structure, which is confirmed to be stable in the current structural model. The material remains slightly metastable, with an energy above hull around 0.16 eV/atom, indicating potential synthesizability through compositional adjustments or processing techniques. The economic cost remains reasonable, supporting commercial interest. These results underscore the compound’s promise as a high-performance magnetic material and highlight the importance of further experimental and theoretical studies to optimize stability without compromising magnetic functionality.
Fe4Co3Ni2B1 (requested SG: P3 #143, calculated SG: P3m1 #156, optimized: 42 steps, cell relaxed (isotropic))
Insights: Fe4Co3Ni2B1 offers a compelling combination of high Curie temperature and sufficient magnetic density at a competitive cost while maintaining dynamic stability. The presence of boron may contribute beneficially to magnetic interactions and structural robustness. However, the elevated energetic hull indicates that despite dynamic stability, the material could be metastable or prone to phase separation, necessitating further stabilization strategies or synthesis under specific conditions.
Property | Value |
---|---|
curie_temperature | 782.02 |
magnetic_density | 0.125629 |
cost | 14.33 |
e_hull | 0.370535 |
dynamic_stability | True |
Target | Value |
---|---|
num_atoms_max | 20 |
cost_max | 100 |
magnetic_density_min | 0.1 |
curie_temp_min | 500 |
e_hull_max | 0.15 |
dynamic_stability | True |
Phase diagram of Fe4Co3Ni2B; e_above_hull: 0.370535 eV/atom; predicted_stable: False
iteration | composition | sg | score |
---|---|---|---|
0 | Fe4Co3Ni2B1 | 1 | 0.47063299999999997 |
1 | Fe4Co3Ni2B1 | 1 | 0.3541535 |
2 | Fe8Co6Ni4B1 | 1 | 0.44664500000000007 |
3 | Fe4Co2Ni2B2 | 1 | 0.46773 |
4 | Fe4Co3Ni2B1 | 1 | 0.471495 |