Phase diagram of MnFe5N2; eabovehull: 0.329341 eV/atom; predicted_stable: False
Phase diagram of Fe6BN; eabovehull: 0.327270 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -265.3222 eV; energy change = -47.5424 eV; symmetry: P4 → P1
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -262.2099 eV; energy change = -65.1517 eV; symmetry: P4 → P1
Crystal structure generated by GEPA optimization (iteration 22)
Crystal structure generated by GEPA optimization (iteration 21)
Phase diagram of MnFe7B; eabovehull: 0.133058 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -299.0402 eV; energy change = -48.5721 eV; symmetry: P4 → P1
Phase diagram of MnFe5B; eabovehull: 0.196586 eV/atom; predicted_stable: False
Crystal structure generated by GEPA optimization (iteration 20)
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -230.8633 eV; energy change = -58.7436 eV; symmetry: P4 → P1
Crystal structure generated by GEPA optimization (iteration 19)
Phase diagram of Fe3B; eabovehull: 5.491019 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -48.6986 eV; energy change = 43.8333 eV; symmetry: P4 → P1
Crystal structure generated by GEPA optimization (iteration 18)
Phase diagram of CrFe3; eabovehull: 0.021011 eV/atom; predicted_stable: True
Phase diagram of CrFe3; eabovehull: 0.026220 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -69.6769 eV; energy change = -26.2895 eV; symmetry: P1 → P-1
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -69.6353 eV; energy change = -26.2479 eV; symmetry: P1 → C2/m
Phase diagram of CrFe4Si; eabovehull: 0.137379 eV/atom; predicted_stable: False