Phase diagram of Fe3BN; eabovehull: 0.640410 eV/atom; predicted_stable: False
Phase diagram of Fe3BN; eabovehull: 1.051175 eV/atom; predicted_stable: False
Crystal structure generated by GEPA optimization (iteration 6)
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -148.2208 eV; energy change = -36.5133 eV; symmetry: P4 → P1
Phase diagram of CrFe3N; eabovehull: 0.140303 eV/atom; predicted_stable: False
Crystal structure generated by GEPA optimization (iteration 5)
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -148.5354 eV; energy change = -36.8279 eV; symmetry: P4 → P1
Phase diagram of CrFe3N; eabovehull: 0.140254 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -43.5861 eV; energy change = -0.4592 eV; symmetry: P1 → P4/mmm
Crystal structure generated by GEPA optimization (iteration 4)
Crystal structure generated by GEPA optimization (iteration 3)
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -43.5860 eV; energy change = -0.4591 eV; symmetry: P1 → P4/mmm
Phase diagram of CrFe3N; eabovehull: 0.140302 eV/atom; predicted_stable: False
Crystal structure generated by GEPA optimization (iteration 2)
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -43.5860 eV; energy change = -0.4591 eV; symmetry: P1 → P4/mmm
Crystal structure generated by GEPA optimization (iteration 1)
Phase diagram of Fe3BN; eabovehull: 0.600513 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -159.4772 eV; energy change = -47.7702 eV; symmetry: P4 → P1
Phase diagram of Fe3BN; eabovehull: 0.651937 eV/atom; predicted_stable: False
Crystal structure generated by GEPA optimization (iteration 5)