AI Scientist: Fe4Mn2Co1B4 SG #1 (score 0.737)

Hypothesis

A ternary Fe-Mn-B alloy with a body-centered tetragonal or orthorhombic crystal structure, where boron occupies interstitial or substitutional sites, can achieve high Curie temperature (>500 K) and magnetic density (>0.1 μB/atom). However, to realize moderate complexity (≤20 atoms/unit cell), low formation energy (e_hull ≤ 0.15 eV/atom), and confirmed dynamic stability, more precise compositional tuning beyond simple substitutions—potentially involving alternative boron site occupations, partial replacement of Mn with elements such as Co or Ni in controlled fractions, or exploration of related crystal symmetries—is required. These adjustments aim to balance magnetic performance with improved thermodynamic and dynamic stability, enabling enhanced magnetic anisotropy energy suitable for permanent magnet applications.

Structure

Predicted properties

Summary

The material's magnetic properties and dynamic stability are promising for magnetic applications. The inclusion of Mn and Co in this boride structure appears to enhance magnetic density and Curie temperature. However, achieving thermodynamic stability remains a challenge, as indicated by the high energy above hull. This suggests that further compositional tuning or structural modifications are needed to reduce the e_hull and improve stability without compromising magnetic performance.

Phase diagram

Iterations