@ all

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -28.8715 eV; energy change = -0.0008 eV; symmetry: Pmm2 → Pmm2

FeCo2Si (Pmm2) 1

Co2FeSi (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2) (missed expected composition: Co2FeSi)

MnAlFe2 phase diagram 1

Phase diagram of MnAlFe2; eabovehull: 0.090195 eV/atom; predicted_stable: False

MnAlFe2 (Pmm2) 1 - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -30.1205 eV; energy change = -0.0098 eV; symmetry: Pmm2 → Pmm2

MnAlFe2 (Pmm2) 1

Fe2MnAl (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2) (missed expected composition: Fe2MnAl)

Fe2CoSiB phase diagram 2

Phase diagram of Fe2CoSiB; eabovehull: 1.178378 eV/atom; predicted_stable: False

Fe2CoSiB (P4/mmm) 2 - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -32.3957 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm

Fe2CoSiB (P4/mmm) 2

Fe2CoSiB (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)

Fe3CoN phase diagram 1

Phase diagram of Fe3CoN; eabovehull: 0.096227 eV/atom; predicted_stable: False

Fe3CoN (Pm-3m) 1 - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -40.7103 eV; energy change = 0.0000 eV; symmetry: Pm-3m → Pm-3m

Fe3CoN (Pm-3m) 1

Fe3CoN (space group: Pm-3m #221, crystal system: cubic, point group: m-3m)

Fe2NiB phase diagram 2

Phase diagram of Fe2NiB; eabovehull: 0.396654 eV/atom; predicted_stable: False

Fe2NiB (Pmm2) 2 - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -28.8089 eV; energy change = -0.1254 eV; symmetry: Pmm2 → Pmm2

Fe2NiB (Pmm2) 2

Fe2NiB (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2)

Fe2CoNiN phase diagram

Phase diagram of Fe2CoNiN; eabovehull: 0.121790 eV/atom; predicted_stable: False

Fe2CoNiN (P4/mmm) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -37.9378 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm

Fe2CoNiN (P4/mmm)

Fe2CoNiN (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)

MnFe3CoB phase diagram

Phase diagram of MnFe3CoB; eabovehull: 0.668074 eV/atom; predicted_stable: False

MnFe3CoB (P-6m2) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -45.5144 eV; energy change = -0.4060 eV; symmetry: P-6m2 → P-6m2

MnFe3CoB (P-6m2)

Fe3CoMnB (space group: P-6m2 #187, crystal system: hexagonal, point group: -6m2) (missed expected composition: Fe3CoMnB)