@ all

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -30.1204 eV; energy change = -0.0097 eV; symmetry: Pmm2 → Pmm2

MnAlFe2 (Pmm2)

Fe2MnAl (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2) (missed expected composition: Fe2MnAl)

AlFe2NiB2 phase diagram

Phase diagram of AlFe2NiB2; eabovehull: 0.571741 eV/atom; predicted_stable: False

AlFe2NiB2 (P4mm) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -39.1711 eV; energy change = -3.3236 eV; symmetry: P4mm → Pmm2

AlFe2NiB2 (P4mm)

Fe2NiAlB2 (space group: P4mm #99, crystal system: tetragonal, point group: 4mm) (missed expected composition: Fe2NiAlB2)

ZrFe2Ni phase diagram

Phase diagram of ZrFe2Ni; eabovehull: 0.180516 eV/atom; predicted_stable: False

ZrFe2Ni (Pmmm) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -31.6740 eV; energy change = 0.0000 eV; symmetry: Pmmm → Pmmm

ZrFe2Ni (Pmmm)

Fe2NiZr (space group: Pmmm #47, crystal system: orthorhombic, point group: mmm) (missed expected composition: Fe2NiZr)

Fe2NiGe phase diagram 2

Phase diagram of Fe2NiGe; eabovehull: 0.149732 eV/atom; predicted_stable: False

Fe2NiGe (Pmm2) 2 - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -27.3711 eV; energy change = -0.0401 eV; symmetry: Pmm2 → Pmm2

Fe2NiGe (Pmm2) 2

Fe2NiGe (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2)

Fe4SiNiB2 phase diagram 5

Phase diagram of Fe4SiNiB2; eabovehull: 0.425551 eV/atom; predicted_stable: False

Fe4SiNiB2 (P4/mmm) 1 - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -58.0947 eV; energy change = -0.0720 eV; symmetry: P4/mmm → P4/mmm

Fe4SiNiB2 (P4/mmm) 1

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

Fe2SiNi phase diagram 2

Phase diagram of Fe2SiNi; eabovehull: 0.178304 eV/atom; predicted_stable: False

Fe2SiNi (Pmm2) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -28.8504 eV; energy change = -0.0859 eV; symmetry: Pmm2 → Pmm2

Fe2SiNi (Pmm2)

Fe2NiSi (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2) (missed expected composition: Fe2NiSi)

Fe4SiNiB2 phase diagram 4

Phase diagram of Fe4SiNiB2; eabovehull: 0.425550 eV/atom; predicted_stable: False

Fe4SiNiB2 (P4/mmm) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -58.0937 eV; energy change = -0.0709 eV; symmetry: P4/mmm → P4/mmm

Fe4SiNiB2 (P4/mmm)

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