@ all

Fe2CoSiN (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)

Fe2CoSi phase diagram 3

Phase diagram of Fe2CoSi; eabovehull: 0.172328 eV/atom; predicted_stable: False

Fe2CoSi (Pmm2) 3 - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -30.1489 eV; energy change = -0.0291 eV; symmetry: Pmm2 → Pmm2

Fe2CoSi (Pmm2) 3

Fe2CoSi (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2)

CrFe2CoB phase diagram

Phase diagram of CrFe2CoB; eabovehull: 0.575414 eV/atom; predicted_stable: False

CrFe2CoB (P4/mmm) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -38.6635 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm

CrFe2CoB (P4/mmm)

Fe2CoCrB (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe2CoCrB)

ZrFe2CoB2 phase diagram

Phase diagram of ZrFe2CoB2; eabovehull: 0.687866 eV/atom; predicted_stable: False

ZrFe2CoB2 (P4mm) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -44.9244 eV; energy change = -7.4877 eV; symmetry: P4mm → P4mm

ZrFe2CoB2 (P4mm)

Fe2CoZrB2 (space group: P4mm #99, crystal system: tetragonal, point group: 4mm) (missed expected composition: Fe2CoZrB2)

TiFe2CoN phase diagram

Phase diagram of TiFe2CoN; eabovehull: 0.483523 eV/atom; predicted_stable: False

TiFe2CoN (P4/mmm) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -41.3993 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm

TiFe2CoN (P4/mmm)

Fe2CoTiN (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe2CoTiN)

CrFe4Co2B phase diagram

Phase diagram of CrFe4Co2B; eabovehull: 0.280162 eV/atom; predicted_stable: False

CrFe4Co2B (P4/mmm) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -63.4603 eV; energy change = -0.0714 eV; symmetry: P4/mmm → P4/mmm

CrFe4Co2B (P4/mmm)

Fe4Co2CrB (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe4Co2CrB)

MnFe2NiB (P4/mmm) 2

Fe2NiMnB (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe2NiMnB)

MnFe2NiB (P4/mmm) 1

Fe2NiMnB (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe2NiMnB)

Fe3NiN phase diagram 2

Phase diagram of Fe3NiN; eabovehull: 0.039313 eV/atom; predicted_stable: False

Fe3NiN (Pm-3m) 2 - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -39.6946 eV; energy change = 0.0000 eV; symmetry: Pm-3m → Pm-3m