@ all

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -41.3847 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm

MnFe2CoN (P4/mmm) 2

Fe2CoMnN (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe2CoMnN)

TiFe2CoB phase diagram 1

Phase diagram of TiFe2CoB; eabovehull: 1.246228 eV/atom; predicted_stable: False

TiFe2CoB (P4/mmm) 1 - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -34.5082 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm

TiFe2CoB (P4/mmm) 1

Fe2CoTiB (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe2CoTiB)

MnCo2Si phase diagram 2

Phase diagram of MnCo2Si; eabovehull: 0.229271 eV/atom; predicted_stable: False

MnCo2Si (Pmm2) 1 - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -29.5605 eV; energy change = -0.0046 eV; symmetry: Pmm2 → Pmm2

MnCo2Si (Pmm2) 1

Co2MnSi (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2) (missed expected composition: Co2MnSi)

Fe4CoSiB2 phase diagram 5

Phase diagram of Fe4CoSiB2; eabovehull: 0.418958 eV/atom; predicted_stable: False

Fe4CoSiB2 (P4/mmm) 5 - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -59.4673 eV; energy change = -0.0043 eV; symmetry: P4/mmm → P4/mmm

Fe4CoSiB2 (P4/mmm) 5

Fe4CoSiB2 (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)

Fe5B2P phase diagram 2

Phase diagram of Fe5B2P; eabovehull: 0.400256 eV/atom; predicted_stable: False

Fe5B2P (P4/mmm) 2 - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -60.9997 eV; energy change = -0.0496 eV; symmetry: P4/mmm → P4/mmm

Fe5B2P (P4/mmm) 2

Fe5B2P (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)

Fe3CoSiN3 phase diagram 1

Phase diagram of Fe3CoSiN3; eabovehull: 1.616890 eV/atom; predicted_stable: False

Fe3CoSiN3 (Pm-3m) 1 - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -53.0310 eV; energy change = -2.5194 eV; symmetry: Pm-3m → P1

Fe3CoSiN3 (Pm-3m) 1

Fe3CoSiN (space group: Pm-3m #221, crystal system: cubic, point group: m-3m) (missed expected composition: Fe3CoSiN)

NbFe3CoB2 phase diagram

Phase diagram of NbFe3CoB2; eabovehull: 0.268722 eV/atom; predicted_stable: False

NbFe3CoB2 (Pm) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -56.6597 eV; energy change = -13.4273 eV; symmetry: Pm → Pm

NbFe3CoB2 (Pm)

Fe3CoNbB2 (space group: Pm #6, crystal system: monoclinic, point group: m) (missed expected composition: Fe3CoNbB2)