@mmoderwell

AI-discovered magnetic material: Mn2CrFe4Co4N (performance score: 0.740) | Space group: 1 (resolved from structure) | Key properties: Tc: 612K, Ms: 0.14T, Cost: $13/kg, E_hull: 0.235eV/atom, Dynamically stable | Discovered in 20 AI iterations | - The combination of Mn, Cr, Fe, Co, and N in this stoichiometry yields a high Curie temperature and magnetic density. - The material is dynamically stable, which supports its structural integrity. - The energy above hull suggests that the material is metastable or unstable thermodynamically. - Cost is low, indicating practical feasibility from an economic standpoint.

AI-discovered magnetic material: Fe11CoSiGeAsP (performance score: 0.597) | Space group: 8 (resolved from structure) | Key properties: Tc: 687K, Ms: 0.13T, Cost: $82/kg, E_hull: 0.161eV/atom, Dynamically stable | Discovered in 10 AI iterations | - Strong ferromagnetism with high Tc arises naturally from the Fe/Co sublattice; this is retained despite chemical complexity. - Dynamic stability indicates the structure is at least locally stable; the main risk is competition with lower-energy phases (slightly positive e_hull). - The metastability is small enough that slight stoichiometric shifts (e.g., favoring smaller/more covalent anions like P over As, or Si over Ge) or controlled disorder could stabilize the phase thermodynamically. - Magnetic density is adequate but not exceptionally high; maintaining or modestly enhancing it while reducing e_hull should be feasible by delicate tuning of Co content or anion ratios.

AI-discovered magnetic material: Fe4Mn3B4 (performance score: 0.679) | Space group: 1 (resolved from structure) | AI-generated from scratch using crystal structure prediction | Key properties: Tc: 543K, Ms: 0.07T, Cost: $1/kg, E_hull: 0.239eV/atom, Dynamically stable | Discovered in 2 AI iterations | The Fe4Mn3B4 compound shows good thermal magnetic stability with a Curie temperature above the target, but its magnetic density is insufficient. The elevated energy above hull points to a potential issue with phase stability or synthesis feasibility. This suggests that while the composition can sustain magnetism at high temperatures, the magnetic moment per volume is too low and the material may decompose or transform under standard conditions.

AI-discovered magnetic material: Fe4Mn3B4 (performance score: 0.564) | Space group: 111 (resolved from structure) | AI-generated from scratch using crystal structure prediction | Key properties: Tc: 450K, Ms: 0.10T, Cost: $1/kg, E_hull: 0.571eV/atom, Dynamically unstable | Discovered in 2 AI iterations | 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.

AI-discovered magnetic material: Fe4Mn3B4 (performance score: 0.728) | Space group: 1 (resolved from structure) | AI-generated from scratch using crystal structure prediction | Key properties: Tc: 536K, Ms: 0.09T, Cost: $1/kg, E_hull: 0.230eV/atom, Dynamically stable | Discovered in 2 AI iterations | The Fe4Mn3B4 compound shows promising magnetic ordering temperature and dynamic stability, suggesting good intrinsic magnetic behavior and structural robustness. The main challenge is its thermodynamic stability, as indicated by the high energy above hull. The magnetic density is close but slightly below the target, suggesting that minor compositional or structural modifications might improve it. The low cost and atom count within limits make it a practical candidate if stability can be enhanced.

AI-discovered magnetic material: MnFe4(CoB2)2 (performance score: 0.731) | Space group: 38 (resolved from structure) | Key properties: Tc: 518K, Ms: 0.12T, Cost: $10/kg, E_hull: 0.164eV/atom, Dynamically stable | Discovered in 2 AI iterations | The material MnFe4(CoB2)2 demonstrates promising magnetic properties with a Curie temperature above 500 K and magnetic density above 0.1, confirming its potential as a high-performance magnetic material. Its low cost and dynamic stability are additional advantages. The slight excess in energy above hull indicates that minor compositional or structural tuning might be needed to improve thermodynamic stability. This suggests that the compound is close to being stable and could be optimized further.

AI-discovered magnetic material: Fe4Mn3B4 (performance score: 0.593) | Space group: 1 (resolved from structure) | AI-generated from scratch using crystal structure prediction | Key properties: Tc: 526K, Ms: 0.12T, Cost: $1/kg, E_hull: 0.160eV/atom, Dynamically unstable | Discovered in 1 AI iterations | 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.

AI-discovered magnetic material: MnFe4Co2(BC)2 (performance score: 0.714) | Space group: 1 (resolved from structure) | Key properties: Tc: 459K, Ms: 0.12T, Cost: $9/kg, E_hull: 0.351eV/atom, Dynamically stable | Discovered in 3 AI iterations | - The material achieves good magnetic density and dynamic stability, which are essential for practical magnetic applications. - The Curie temperature is near but below the target, suggesting potential for improvement. - The relatively high energy above hull indicates the composition or structure may need optimization to improve thermodynamic stability. - Cost is not a limiting factor here. - The combination of elements (Mn, Fe, Co, B, C) can yield promising magnetic properties but may require further tuning to meet all targets.

AI-discovered magnetic material: Fe5Mn2B4 (performance score: 0.592) | Space group: 1 (resolved from structure) | AI-generated from scratch using crystal structure prediction | Key properties: Tc: 497K, Ms: 0.12T, Cost: $1/kg, E_hull: 0.383eV/atom, Dynamically unstable | Discovered in 3 AI iterations | 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.

AI-discovered magnetic material: Fe4Co2Mn2B4 (performance score: 0.727) | Space group: 8 (resolved from structure) | AI-generated from scratch using crystal structure prediction | Key properties: Tc: 555K, Ms: 0.11T, Cost: $9/kg, E_hull: 0.249eV/atom, Dynamically stable | Discovered in 3 AI iterations | Fe4Co2Mn2B4 is a promising candidate for magnetic applications due to its high Curie temperature and magnetic density combined with low cost and dynamic stability. The elevated energy above hull suggests that while it can be dynamically stable, it might be metastable thermodynamically, which is a common trade-off in complex magnetic materials. The composition and structure allow for good magnetic properties, but further exploration to reduce e_hull or stabilize the phase could improve practical applicability.

AI-discovered magnetic material: Fe4Mn3B4 (performance score: 0.739) | Space group: 1 (resolved from structure) | AI-generated from scratch using crystal structure prediction | Key properties: Tc: 489K, Ms: 0.12T, Cost: $1/kg, E_hull: 0.224eV/atom, Dynamically stable | Discovered in 10 AI iterations | The material exhibits promising magnetic density and dynamic stability, which are critical for magnetic applications. However, the thermodynamic stability is insufficient as indicated by the elevated energy above hull. This suggests that while the material could exhibit good magnetic behavior, it might be challenging to synthesize or maintain under standard conditions. Slight improvements in stability or Curie temperature could make this material more viable.

AI-discovered magnetic material: MnFe4(CoB2)2 (performance score: 0.707) | Space group: 1 (resolved from structure) | Key properties: Tc: 561K, Ms: 0.09T, Cost: $10/kg, E_hull: 0.190eV/atom, Dynamically stable | Discovered in 5 AI iterations | - High Curie temperature indicates strong magnetic ordering and potential for high-temperature applications. - The material is dynamically stable, so it is structurally sound despite thermodynamic metastability. - The magnetic density is close to but below the target, indicating room for improvement in magnetic moment or density. - The elevated e_hull suggests that the material might not be the most stable phase, which is a critical factor for synthesis and durability. - Cost is low, making it attractive economically.

AI-discovered magnetic material: Fe4Mn3B4 (performance score: 0.743) | Space group: 1 (resolved from structure) | AI-generated from scratch using crystal structure prediction | Key properties: Tc: 509K, Ms: 0.11T, Cost: $1/kg, E_hull: 0.197eV/atom, Dynamically stable | Discovered in 5 AI iterations | - Fe4Mn3B4 is a promising magnetic material with a Curie temperature slightly above 500 K and magnetic density above 0.1. - The low cost and dynamic stability enhance its practical appeal. - The primary limitation is its energy above hull, indicating potential challenges in synthesis or long-term stability. - The material's composition and structure yield a balance of magnetic performance and cost-effectiveness.

AI-discovered magnetic material: MnFe4(CoB2)2 (performance score: 0.731) | Space group: 1 (resolved from structure) | Key properties: Tc: 566K, Ms: 0.11T, Cost: $10/kg, E_hull: 0.273eV/atom, Dynamically stable | Discovered in 5 AI iterations | High Curie temperature and magnetic density combined with low cost and dynamic stability demonstrate that MnFe4(CoB2)2 is a promising magnetic material candidate. The main bottleneck is its thermodynamic metastability, which could be addressed by exploring synthesis conditions, doping, or alloying to lower the energy above hull and improve phase stability.

AI-discovered magnetic material: Fe4Mn2Co1B4 (performance score: 0.737) | Space group: 1 (resolved from structure) | AI-generated from scratch using crystal structure prediction | Key properties: Tc: 512K, Ms: 0.13T, Cost: $5/kg, E_hull: 0.362eV/atom, Dynamically stable | Discovered in 5 AI iterations | 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.

AI-discovered magnetic material: MnCrFe3Co3N2 (performance score: 0.470) | Space group: 1 (resolved from structure) | Key properties: Tc: 586K, Ms: 0.11T, Cost: $13/kg, E_hull: 0.176eV/atom, Dynamically stable | Discovered in 5 AI iterations | AI insights: - The composition MnCrFe3Co3N2 can produce a magnetic material with a high Curie temperature and good magnetic density at low cost. - Dynamical stability suggests the structure is robust against latti...

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -717.1657 eV; ΔE = -291.4014 eV; symmetry: Pban → P1