Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
2 unique crystal structures for composition Al2MgO
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
Phase diagram of TiO2; eabovehull: 0.190601 eV/atom; predicted_stable: False
(Space group: P1 #1, Crystal system: triclinic, Point group: 1)
Supercell 3x3x3 of Fe4N (Space group: P4/mmm, 432 symmetry operations)
Phase diagram of Fe4N; eabovehull: 0.095540 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -41.9630 eV; energy change = -0.0786 eV; symmetry: P4/mmm → P4/mmm
(Space group: P4/mmm #123, Crystal system: tetragonal, Point group: 4/mmm)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -169.4704 eV; energy change = -146.2408 eV; symmetry: P1 → P1
(Space group: P1 #1, Crystal system: triclinic, Point group: 1)
Phase diagram of Fe5N; eabovehull: 0.179151 eV/atom; predicted_stable: False
(Space group: C2/m #12, Crystal system: monoclinic, Point group: 2/m)
Phase diagram of Fe3Ni; eabovehull: 0.090971 eV/atom; predicted_stable: False
(Space group: Pmmm #47, Crystal system: orthorhombic, Point group: mmm)
(Space group: P4/mmm #123, Crystal system: tetragonal, Point group: 4/mmm)
Phase diagram of FeNi; eabovehull: 0.000000 eV/atom; predicted_stable: True
FeNi (Space group: P4/mmm #123, Crystal system: tetragonal, Point group: 4/mmm)