AI Scientist: Fe4Mn3B4 SG #111 (score 0.564)

Hypothesis

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.

Structure

Predicted properties

Summary

The Fe4Mn3B4 composition provides moderate magnetic properties but suffers from thermodynamic and dynamic instability. The instability likely limits the practical usability of this material. Slightly lower magnetic density and Curie temperature suggest that further tuning or substitution might improve magnetic performance. The cost is low, which is favorable for application if stability issues can be resolved.

Phase diagram

System Evolution

**1. Initial Material Generation**

Generated 2 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.

**2. Performance Optimization Convergence**

Achieved 0.0% improvement from initial score (0.564) to final best (0.564). Best material discovered at iteration 0.

*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.

**3. Chemical Space Diversification**

Explored 4 different elements across 2 unique compositions, systematically mapping the rare-earth-free magnetic material space.

*Reasoning:* Comprehensive exploration of chemical diversity ensures the discovery process doesn't get trapped in local optima and identifies the most promising regions of chemical space for permanent magnet applications.

Iterations