Crystal structure generated by GEPA optimization (iteration 1)
Phase diagram of CrFe7; eabovehull: 0.000000 eV/atom; predicted_stable: True
A phonon dispersion plot for a relaxed structure using a 2x2x2 supercell. The red lines show multiple phonon branches across high-symmetry paths labeled Gamma, X, Y, ZR2, U2, and V2. Frequencies range up to about 9 THz, with several bands crossing and bending as they move along the path. A blue dotted line marks zero frequency, and the data indicate no imaginary modes, though the lowest branch dips slightly below zero by about 0.07 THz. This image summarizes how vibrational modes vary with wavevector for the relaxed structure.
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -137.4990 eV; energy change = -0.2603 eV; symmetry: R3m → Im-3m
Phase diagram of CrFe7; eabovehull: 0.000000 eV/atom; predicted_stable: True
Crystal structure generated by TreeQuest optimization (file 2)
Phase diagram of FeCoNiB; eabovehull: 0.161177 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -84.9718 eV; energy change = -9.3995 eV; symmetry: P1 → P1
Matra Genoa Gen
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Phase diagram of Fe8Co4N; eabovehull: 0.093154 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.02 THz
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.01 THz
Phase diagram of Fe8Co4N; eabovehull: 0.093253 eV/atom; predicted_stable: False
Phase diagram of Fe8Co4N; eabovehull: 0.173013 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -0.64 THz
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Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.06 THz
Phase diagram of Fe2Co2N; eabovehull: 0.142871 eV/atom; predicted_stable: False
Phase diagram of Fe2Co2N; eabovehull: 0.100092 eV/atom; predicted_stable: False