AI Scientist: Fe5Mn2B4 SG #1 (score 0.592)

Hypothesis

A ternary Fe-Mn-B alloy with an orthorhombic or alternative low-symmetry crystal structure, where boron preferentially occupies interstitial sites rather than substitutional sites, and with an increased Fe-to-Mn ratio, will exhibit improved thermodynamic and dynamic stability (e_hull ≤ 0.15 eV/atom, dynamically stable), enhanced Curie temperature (>500 K), increased magnetic density (>0.1 μB/atom), and maintain moderate complexity (≤20 atoms/unit cell), while achieving magnetic anisotropy energy suitable for permanent magnet applications.

Structure

Predicted properties

Summary

The key insight is that although Fe5Mn2B4 shows promising magnetic density and a Curie temperature close to the target, its high energy above hull and dynamic instability make it unsuitable in its current form. Stability is a critical limiting factor that must be addressed to realize this material’s potential. Additionally, the low cost suggests that if stability can be improved, the material could be economically attractive.

Phase diagram

System Evolution

**1. Initial Material Generation**

Generated 3 initial material candidates using AI-driven hypothesis generation. Started with 3 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.

**2. Performance Optimization Convergence**

Achieved 11.8% improvement from initial score (0.530) to final best (0.592). Best material discovered at iteration 2.

*Reasoning:* The evolutionary process successfully optimized target properties through iterative refinement, with the AI learning to generate progressively better materials by leveraging successful mutation patterns and chemical insights.

Iterations