Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -40.4092 eV; energy change = -1.0919 eV; symmetry: Cmmm → Cmmm
New magnet candidate: 01MnFe5Ms2.21T
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -171.0459 eV; energy change = -24.6074 eV; symmetry: I4/mmm → P2_1/c
RE-free magnet candidate: 01Mn2Fe12NMs1.82T
Phase diagram of ZrFe8N; eabovehull: 0.674184 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -161.8872 eV; energy change = -5.4088 eV; symmetry: I4/mmm → I4/mmm
RE-free magnet candidate: 06ZrFe12NMs1.42T
Phase diagram of Fe8MoN; eabovehull: 0.562793 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -163.4536 eV; energy change = -8.0580 eV; symmetry: I4/mmm → I4/mmm
RE-free magnet candidate: 05MoFe12NMs1.47T
Phase diagram of Fe8RhN; eabovehull: 0.546117 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -156.3719 eV; energy change = -6.9300 eV; symmetry: I4/mmm → I4/mmm
RE-free magnet candidate: 04RhFe12NMs1.52T
Phase diagram of CrFe8N; eabovehull: 0.608017 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -160.7416 eV; energy change = -7.7701 eV; symmetry: I4/mmm → I4/mmm
RE-free magnet candidate: 03CrFe12NMs1.67T
Phase diagram of MnFe8N; eabovehull: 0.571114 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -159.6839 eV; energy change = -6.6214 eV; symmetry: I4/mmm → I4/mmm
RE-free magnet candidate: 02MnFe12NMs1.76T
Phase diagram of MnFe4; eabovehull: 0.077099 eV/atom; predicted_stable: False