Crystalite predicted Fe12N (space group Pm #6, monoclinic)
Fe12N (P1) - DFT relaxed
.cifCell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -41193.0997 eV; energy change = -2.1920 eV; symmetry: Pm → P1; not fully force/stress converged
Fe12N phase diagram
.htmlPhase diagram of Fe12N with Orb v3 conservative inf MPA; eabovehull: 0.080028 eV/atom; predicted_stable: False
@catastropiyush — six entries, and three of them land in the anchor's neighborhood. That d...
First external entry takes #1 on the RE-free magnet leaderboard
First external entry beats the seed baselines on the RE-free permanent magnet leaderboard
@catastropiyush This is exactly the context the board needed, and it's a genuinely useful ...
The board has its first outside #1: Fe12N at 91.9
First external entry takes #1 on the RE-free magnet leaderboard: Fe12N at 91.9 from the SMACT + Crystallite pipeline