@ all

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -42.2029 eV; energy change = 0.0000 eV; symmetry: Pm-3m → Pm-3m

Fe4N (Pm-3m)

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

Fe2NiB phase diagram 1

Phase diagram of Fe2NiB; eabovehull: 0.396706 eV/atom; predicted_stable: False

Fe2NiB (Pmm2) 1 - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -28.8094 eV; energy change = -0.1259 eV; symmetry: Pmm2 → Pmm2

Fe2NiB (Pmm2) 1

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

Fe5B2P phase diagram

Phase diagram of Fe5B2P; eabovehull: 0.400274 eV/atom; predicted_stable: False

Fe5B2P (P4/mmm) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -60.9998 eV; energy change = -0.0498 eV; symmetry: P4/mmm → P4/mmm

Fe5B2P (P4/mmm)

Fe5PB2 (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe5PB2)

Fe5SiB2 phase diagram 7

Phase diagram of Fe5SiB2; eabovehull: 0.376478 eV/atom; predicted_stable: False

Fe5SiB2 (P4/mmm) 9 - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -60.9525 eV; energy change = -0.0136 eV; symmetry: P4/mmm → P4/mmm

Fe5SiB2 (P4/mmm) 9

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

GaFe2Ni phase diagram 1

Phase diagram of GaFe2Ni; eabovehull: 0.090644 eV/atom; predicted_stable: False

GaFe2Ni (Pmm2) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -26.1274 eV; energy change = -0.0470 eV; symmetry: Pmm2 → Pmm2

GaFe2Ni (Pmm2)

Fe2NiGa (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2) (missed expected composition: Fe2NiGa)

Fe4SiNiB2 phase diagram 6

Phase diagram of Fe4SiNiB2; eabovehull: 0.425564 eV/atom; predicted_stable: False

Fe4SiNiB2 (P4/mmm) 2 - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -58.0938 eV; energy change = -0.0710 eV; symmetry: P4/mmm → P4/mmm

Fe4SiNiB2 (P4/mmm) 2

Fe4NiSiB2 (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe4NiSiB2)

TiFe4SiB2 phase diagram

Phase diagram of TiFe4SiB2; eabovehull: 0.409364 eV/atom; predicted_stable: False

TiFe4SiB2 (P4/mmm) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -61.7109 eV; energy change = -0.0519 eV; symmetry: P4/mmm → P4/mmm

TiFe4SiB2 (P4/mmm)

Fe4TiSiB2 (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe4TiSiB2)