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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)

MnFeSiNi phase diagram 1

Phase diagram of MnFeSiNi; eabovehull: 0.136493 eV/atom; predicted_stable: False

MnFeSiNi (Pmmm) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -29.7888 eV; energy change = 0.0000 eV; symmetry: Pmmm → Pmmm

MnFeSiNi (Pmmm)

FeMnNiSi (space group: Pmmm #47, crystal system: orthorhombic, point group: mmm) (missed expected composition: FeMnNiSi)

NbAl(Fe2B)2 phase diagram

Phase diagram of NbAl(Fe2B)2; eabovehull: 0.488227 eV/atom; predicted_stable: False

NbAl(Fe2B)2 (P4/mmm) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -60.3214 eV; energy change = -0.0441 eV; symmetry: P4/mmm → P4/mmm

NbAl(Fe2B)2 (P4/mmm)

Fe4AlNbB2 (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe4AlNbB2)

Fe2B phase diagram 2

Phase diagram of Fe2B; eabovehull: 0.334302 eV/atom; predicted_stable: False

Fe2B (P-3m1) 2 - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -23.5280 eV; energy change = -0.0666 eV; symmetry: P-3m1 → P-3m1

Fe2B (P-3m1) 2

Fe2B (space group: P-3m1 #164, crystal system: trigonal, point group: -3m)

MnAl(FeB)2 phase diagram 1

Phase diagram of MnAl(FeB)2; eabovehull: 0.325139 eV/atom; predicted_stable: False