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Phase diagram of AlFeCoB2; eabovehull: 1.234932 eV/atom; predicted_stable: False

AlFeCoB2 (P3m1) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -28.4952 eV; energy change = -4.4457 eV; symmetry: P3m1 → P3m1

AlFeCoB2 (P3m1)

FeCoAlB2 (space group: P3m1 #156, crystal system: trigonal, point group: 3m) (missed expected composition: FeCoAlB2)

MnAlFe2CoB phase diagram

Phase diagram of MnAlFe2CoB; eabovehull: 0.880129 eV/atom; predicted_stable: False

MnAlFe2CoB (P-4m2) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -40.5628 eV; energy change = -0.1467 eV; symmetry: P-4m2 → P-4m2

MnAlFe2CoB (P-4m2)

Fe2CoMnAlB (space group: P-4m2 #115, crystal system: tetragonal, point group: -42m) (missed expected composition: Fe2CoMnAlB)

TiFe2CoB phase diagram 3

Phase diagram of TiFe2CoB; eabovehull: 1.246230 eV/atom; predicted_stable: False

TiFe2CoB (P4/mmm) 3 - 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) 3

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

VFe2CoSiB phase diagram

Phase diagram of VFe2CoSiB; eabovehull: 0.864569 eV/atom; predicted_stable: False

VFe2CoSiB (P-4m2) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -43.1207 eV; energy change = -0.0128 eV; symmetry: P-4m2 → P-4m2

VFe2CoSiB (P-4m2)

Fe2VCoSiB (space group: P-4m2 #115, crystal system: tetragonal, point group: -42m) (missed expected composition: Fe2VCoSiB)

CrFe2CoBN2 phase diagram

Phase diagram of CrFe2CoBN2; eabovehull: 0.886314 eV/atom; predicted_stable: False

CrFe2CoBN2 (P4mm) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -54.5207 eV; energy change = -70.4394 eV; symmetry: P4mm → P1

CrFe2CoBN2 (P4mm)

Fe2CoCrBN (space group: P4mm #99, crystal system: tetragonal, point group: 4mm) (missed expected composition: Fe2CoCrBN)

AlVFe2CoN phase diagram

Phase diagram of AlVFe2CoN; eabovehull: 1.018794 eV/atom; predicted_stable: False

AlVFe2CoN (P4mm) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -42.6280 eV; energy change = -1.9905 eV; symmetry: P4mm → P4mm

AlVFe2CoN (P4mm)

Fe2CoVAlN (space group: P4mm #99, crystal system: tetragonal, point group: 4mm) (missed expected composition: Fe2CoVAlN)

TiFe2CoB phase diagram 2

Phase diagram of TiFe2CoB; eabovehull: 1.246206 eV/atom; predicted_stable: False

TiO2 (P1) 1

Chemeleon generated TiO2 crystal (space group: P1 #1, crystal system: triclinic, point group: 1) (missed requested crystal system: tetragonal)