@ all

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -76.6075 eV; energy change = -20.4829 eV; symmetry: P4/mmm → P1

Mn2Fe6SiB (P4/mmm)

Fe6Mn2SiB (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe6Mn2SiB)

MnFe2SiN phase diagram

Phase diagram of MnFe2SiN; eabovehull: 0.352881 eV/atom; predicted_stable: False

MnFe2SiN (P4/mmm) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -40.2534 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm

MnFe2SiN (P4/mmm)

Fe2MnSiN (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe2MnSiN)

MnAl(FeB)2 phase diagram 3

Phase diagram of MnAl(FeB)2; eabovehull: 0.325171 eV/atom; predicted_stable: False

MnAl(FeB)2 (P4mm) 3 - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -43.5634 eV; energy change = -2.2162 eV; symmetry: P4mm → P4mm

MnAl(FeB)2 (P4mm) 3

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

Fe4N (Pm-3m) 1

Fe4N (space group: Pm-3m #221, crystal system: cubic, point group: m-3m)

MnAlFe2B phase diagram 2

Phase diagram of MnAlFe2B; eabovehull: 0.245264 eV/atom; predicted_stable: False

MnAlFe2B (P4/mmm) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -36.9686 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm

MnAlFe2B (P4/mmm)

Fe2MnAlB (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe2MnAlB)

Fe5SiB2 phase diagram 8

Phase diagram of Fe5SiB2; eabovehull: 0.376418 eV/atom; predicted_stable: False

Fe5SiB2 (P4/mmm) 10 - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -60.9530 eV; energy change = -0.0141 eV; symmetry: P4/mmm → P4/mmm

Fe5SiB2 (P4/mmm) 10

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

Fe8SiN phase diagram

Phase diagram of Fe8SiN; eabovehull: 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; eabovehull: 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