Phase diagram of Fe4BN; eabovehull: 5.617227 eV/atom; predicted_stable: False
Phase diagram of Fe4BN; eabovehull: 5.617799 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -99.9123 eV; energy change = -36.7462 eV; symmetry: P1 → P1
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -35.2039 eV; energy change = 13.0752 eV; symmetry: C2 → P1
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -35.1969 eV; energy change = 13.0822 eV; symmetry: C2 → P1
Crystal structure generated by GEPA optimization (iteration 9)
Crystal structure generated by GEPA optimization (iteration 8)
Crystal structure generated by GEPA optimization (iteration 7)
Phase diagram of Fe3BN; eabovehull: 0.663379 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -158.2206 eV; energy change = -46.5132 eV; symmetry: P4 → P1
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)