@ all

Phase diagram of Fe15Ir; eabovehull: 0.000000 eV/atom; predicted_stable: True

Fe15Ir (Pm-3m) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -135.7751 eV; energy change = -0.0058 eV; symmetry: Pm-3m → Pm-3m

Fe15Ir (Pm-3m)

Fe15Ir (space group: Pm-3m #221, crystal system: cubic, point group: m-3m)

AlGaFe2Ni phase diagram

Phase diagram of AlGaFe2Ni; eabovehull: 0.361111 eV/atom; predicted_stable: False

AlGaFe2Ni (P4mm) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = 197.4775 eV; energy change = -61702.1280 eV; symmetry: P4mm → P1

AlGaFe2Ni (P4mm)

Fe2NiGaAl (space group: P4mm #99, crystal system: tetragonal, point group: 4mm) (missed expected composition: Fe2NiGaAl)

Mn2AlFe phase diagram

Phase diagram of Mn2AlFe; eabovehull: 0.022079 eV/atom; predicted_stable: True

Mn2AlFe (Pmm2) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -30.9734 eV; energy change = -0.0075 eV; symmetry: Pmm2 → Pmm2

Mn2AlFe (Pmm2)

Mn2FeAl (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2) (missed expected composition: Mn2FeAl)

MnAl(FeB)2 phase diagram

Phase diagram of MnAl(FeB)2; eabovehull: 0.324947 eV/atom; predicted_stable: False

MnAl(FeB)2 (P4mm) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -43.5646 eV; energy change = -2.2170 eV; symmetry: P4mm → P4mm

MnAl(FeB)2 (P4mm)

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

MnFe7N phase diagram

Phase diagram of MnFe7N; eabovehull: 0.985537 eV/atom; predicted_stable: False

MnFe7N (P6_3/mmc) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -136.5021 eV; energy change = -24.8923 eV; symmetry: P63/mmc → P63/mmc

MnFe7N (P6_3/mmc)

Fe14Mn2N2 (space group: P6_3/mmc #194, crystal system: hexagonal, point group: 6/mmm) (missed expected composition: Fe14Mn2N2)

Fe4NiBi phase diagram

Phase diagram of Fe4NiBi; eabovehull: 4.419446 eV/atom; predicted_stable: False

Fe4NiBi (P4/mmm) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -17.0334 eV; energy change = -0.0000 eV; symmetry: P4/mmm → P4/mmm

Fe2SiNiB phase diagram

Phase diagram of Fe2SiNiB; eabovehull: 1.075138 eV/atom; predicted_stable: False

Fe4NiBi (P4/mmm)

Fe4NiBi (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)

Fe2SiNiB (P4/mmm) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -31.5872 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm