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Fe16N2 (space group: P6_3/mmc #194, crystal system: hexagonal, point group: 6/mmm) (missed expected composition: Fe16N2)

Fe3Si phase diagram

Phase diagram of Fe3Si; e_above_hull: 0.280381 eV/atom; predicted_stable: False

Fe3Si (P-6m2) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -30.9215 eV; energy change = -0.0014 eV; symmetry: P-6m2 → P-6m2

Fe3Si (P-6m2)

Fe3Si (space group: P-6m2 #187, crystal system: hexagonal, point group: -6m2)

CrFe4SiB2 phase diagram

Phase diagram of CrFe4SiB2; e_above_hull: 0.468666 eV/atom; predicted_stable: False

CrFe4SiB2 (P4/mmm) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -61.6331 eV; energy change = -0.1446 eV; symmetry: P4/mmm → P4/mmm

CrFe4SiB2 (P4/mmm)

Fe4CrSiB2 (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe4CrSiB2)

MnFe2Ge phase diagram

Phase diagram of MnFe2Ge; e_above_hull: 0.118766 eV/atom; predicted_stable: False

MnFe2Ge (Pmm2) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -30.5628 eV; energy change = -0.0125 eV; symmetry: Pmm2 → Pmm2

MnFe2Ge (Pmm2)

Fe2MnGe (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2) (missed expected composition: Fe2MnGe)

MnFe2B phase diagram

Phase diagram of MnFe2B; e_above_hull: 0.458498 eV/atom; predicted_stable: False

MnFe2B (Pmmm) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -31.9600 eV; energy change = 0.0000 eV; symmetry: Pmmm → Pmmm

MnFe2B (Pmmm)

Fe2MnB (space group: Pmmm #47, crystal system: orthorhombic, point group: mmm) (missed expected composition: Fe2MnB)

MnFe2Si phase diagram

Phase diagram of MnFe2Si; e_above_hull: 0.169170 eV/atom; predicted_stable: False

MnFe2Si (Pmm2) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -32.1351 eV; energy change = -0.0207 eV; symmetry: Pmm2 → Pmm2

MnFe2Si (Pmm2)

Fe2MnSi (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2) (missed expected composition: Fe2MnSi)

Fe5SiB2 phase diagram 3

Phase diagram of Fe5SiB2; e_above_hull: 0.376392 eV/atom; predicted_stable: False

Fe5SiB2 (P4/mmm) 5 - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -60.9531 eV; energy change = -0.0144 eV; symmetry: P4/mmm → P4/mmm

Fe5SiB2 (P4/mmm) 5

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

MnCrFeCo phase diagram 3

Phase diagram of MnCrFeCo; e_above_hull: 37.578279 eV/atom; predicted_stable: False