A ternary Fe-Mn-B alloy with a body-centered tetragonal or orthorhombic crystal structure, where boron occupies interstitial sites, will exhibit high Curie temperature (>500 K), magnetic density >0.1 (μB/atom), moderate complexity (≤20 atoms/unit cell), and low formation energy (e_hull ≤ 0.15 eV/atom), while achieving enhanced magnetic anisotropy energy sufficient for permanent magnet applications.
Property | Value |
|---|---|
composition | Fe4Mn3B4 |
space group | 1 |
score | 0.593 |
generation method | from_scratch |
number of trials | 1 |
Fe4Mn3B4 (requested SG: P-43m #215, calculated SG: P1 #1, optimized: 143 steps, cell relaxed (isotropic))
Property | Value |
|---|---|
curie_temperature | 526.45 |
magnetic_density | 0.1159 |
cost | 1.29 |
e_hull | 0.16041 |
dynamic_stability | False |
The material shows promise as a magnetic material with sufficiently high Curie temperature and magnetic density. However, stability remains a significant challenge. The instability indicated by both the energy above hull and dynamic stability suggests that the current composition or structure may require modification or optimization to achieve a stable phase.
Phase diagram of Mn3(FeB)4; e_above_hull: 0.160410 eV/atom; predicted_stable: False
**1. Initial Material Generation**
Generated 1 initial material candidates using AI-driven hypothesis generation. Started with 1 from-scratch generations.
*Reasoning:* System begins with broad exploration to establish baseline materials and understand the chemical space, building up a database of candidates for future mutation operations.
iteration | composition | sg | method | score |
|---|---|---|---|---|
0 | Fe4Mn3B4 | 1 | from_scratch | 0.593065 |