Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -127.9222 eV; energy change = -10.4647 eV; symmetry: P1 → P1
From Matra Genoa
Phase diagram of NdFeB; eabovehull: 0.174063 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -81.4959 eV; energy change = -2.1267 eV; symmetry: P-1 → Cmcm
Phase diagram of NdFeB; eabovehull: 0.228182 eV/atom; predicted_stable: False
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Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.12 THz
Phase diagram of MnFe3N; eabovehull: 0.154131 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.19 THz
Phase diagram of MnFe3N; eabovehull: 0.153807 eV/atom; predicted_stable: False
Crystal structure for Fe3Mn1N1 | Space group: 8 (resolved from structure) | Generated from scratch using crystal structure prediction | Number of atoms: 5 | Generated: 2025-09-16 13:59:22
Phase diagram of MnFe3N; eabovehull: 0.154347 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -0.31 THz
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Phase diagram of MnFe3N; eabovehull: 1.008083 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -6.74 THz
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -5.13 THz
Phase diagram of MnFe3N; eabovehull: 0.735804 eV/atom; predicted_stable: False
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