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Fe5SiB2 (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)

Fe8SiN phase diagram

Phase diagram of Fe8SiN; e_above_hull: 0.241533 eV/atom; predicted_stable: False

Fe8SiN (P1) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -162.0977 eV; energy change = -69.7470 eV; symmetry: P1 → P1

Fe8SiN (P1)

Fe14Si2N2 (space group: P1 #1, crystal system: triclinic, point group: 1) (missed expected composition: Fe14Si2N2)

MnAl(FeC)3 phase diagram

Phase diagram of MnAl(FeC)3; e_above_hull: 1.374576 eV/atom; predicted_stable: False

MnAl(FeC)3 (Pm-3m) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -55.8286 eV; energy change = -4.4770 eV; symmetry: Pm-3m → P1

MnAl(FeC)3 (Pm-3m)

Fe3MnAlC (space group: Pm-3m #221, crystal system: cubic, point group: m-3m) (missed expected composition: Fe3MnAlC)

AlFe12SiN phase diagram

Phase diagram of AlFe12SiN; e_above_hull: 0.408540 eV/atom; predicted_stable: False

AlFe12SiN (P4/mmm) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -116.6807 eV; energy change = -53.8135 eV; symmetry: P4/mmm → P1

AlFe12SiN (P4/mmm)

Fe12SiAlN (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe12SiAlN)

AlFe2NiN phase diagram

Phase diagram of AlFe2NiN; e_above_hull: 0.347237 eV/atom; predicted_stable: False

AlFe2NiN (P4/mmm) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -35.9334 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm

AlFe2NiN (P4/mmm)

Fe2NiAlN (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe2NiAlN)

MnAl(FeB)2 phase diagram 2

Phase diagram of MnAl(FeB)2; e_above_hull: 0.325152 eV/atom; predicted_stable: False

MnAl(FeB)2 (P4mm) 2 - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -43.5631 eV; energy change = -2.2160 eV; symmetry: P4mm → P4mm

MnAl(FeB)2 (P4mm) 2

Fe2MnAlB2 (space group: P4mm #99, crystal system: tetragonal, point group: 4mm) (missed expected composition: Fe2MnAlB2)

MnFe4SiB2 phase diagram 5

Phase diagram of MnFe4SiB2; e_above_hull: 0.442221 eV/atom; predicted_stable: False

MnFe4SiB2 (P4/mmm) 1 - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -61.2598 eV; energy change = -0.0028 eV; symmetry: P4/mmm → P4/mmm

MnFe4SiB2 (P4/mmm) 1

Fe4MnSiB2 (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe4MnSiB2)

Fe8NiN phase diagram

Phase diagram of Fe8NiN; e_above_hull: 0.398212 eV/atom; predicted_stable: False