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
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -168.1529 eV; energy change = -21.7143 eV; symmetry: I4/mmm → P1
RE-free magnet candidate: 01Mn2Fe12NMs1.82T
Phase diagram of ZrFe8N; eabovehull: 0.674181 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -161.8877 eV; energy change = -5.4093 eV; symmetry: I4/mmm → I4/mmm
RE-free magnet candidate: 06ZrFe12NMs1.42T
Phase diagram of Fe8MoN; eabovehull: 0.562747 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -163.4548 eV; energy change = -8.0593 eV; symmetry: I4/mmm → I4/mmm
RE-free magnet candidate: 05MoFe12NMs1.47T
Phase diagram of Fe8RhN; eabovehull: 0.546143 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -156.3716 eV; energy change = -6.9296 eV; symmetry: I4/mmm → I4/mmm
RE-free magnet candidate: 04RhFe12NMs1.52T