@ all

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

MnFe2Ge phase diagram

Phase diagram of MnFe2Ge; eabovehull: 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; eabovehull: 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; eabovehull: 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; eabovehull: 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; eabovehull: 37.578279 eV/atom; predicted_stable: False

MnCrFeCo (P3m1) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = 120.4432 eV; energy change = 1.7587 eV; symmetry: P3m1 → P1

MnCrFeCo (P3m1)

MnFeCoCr (space group: P3m1 #156, crystal system: trigonal, point group: 3m) (missed expected composition: MnFeCoCr)

AlFe2Ni phase diagram 2

Phase diagram of AlFe2Ni; eabovehull: 0.112126 eV/atom; predicted_stable: False

AlFe2Ni (Pmm2) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -27.2433 eV; energy change = -0.0141 eV; symmetry: Pmm2 → Pmm2

AlFe2Ni (Pmm2)

Fe2NiAl (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2) (missed expected composition: Fe2NiAl)

Mn10Al2C (P4/mmm) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -107.3938 eV; energy change = -31.0977 eV; symmetry: P4/mmm → P4/mmm