Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -98.1381 eV; energy change = -0.0879 eV; symmetry: I4/mcm → I4/mcm
New magnet candidate: 04Fe2BMs1.72T
Phase diagram of Fe2B; eabovehull: 0.212042 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -95.5943 eV; energy change = -396.7158 eV; symmetry: P-1 → P-1
New magnet candidate: 03Fe3BMs1.86T
Phase diagram of MnFe8B; eabovehull: 0.815519 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -67.6257 eV; energy change = -8.4824 eV; symmetry: P4/mmm → P1
New magnet candidate: 02MnFe12BMs1.74T
Phase diagram of MnFe4; eabovehull: 0.485940 eV/atom; predicted_stable: False
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