Heisenberg exchange pair couplings (1572 pairs) from TB2J
Created by route
Exchange couplings (TB2J)
Mn2Fe(BMo2)2 - Fe substitution candidate - relaxed
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -84.6158 eV; energy change = -0.0032 eV; symmetry: Cmmm → Cmmm