Phase diagram of Mn3FeC2; eabovehull: 2.438050 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -40.0287 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm
Gemini 2.5 Pro designed Mn3FeC2
Phase diagram of Fe8N; eabovehull: 0.018806 eV/atom; predicted_stable: True
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -152.0062 eV; energy change = -1.8905 eV; symmetry: I4/mmm → I4/mmm
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -152.0066 eV; energy change = -1.8908 eV; symmetry: I4/mmm → I4/mmm
Gemini 2.5 Pro generated Fe8N
Phase diagram of LiB3O5; eabovehull: 0.566464 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -253.9843 eV; energy change = -337.9708 eV; symmetry: Pmn21 → P21
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -253.9836 eV; energy change = -337.9755 eV; symmetry: Pmn21 → P21
Experimentally designed crystal asking for composition, space group, lattice params, and wyckoff positions from an LLM (Gemini 2.5 Pro here, thinking turned on)
Phase diagram of Fe4Co4Ni4Pt4N; eabovehull: 0.029057 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -239.3817 eV; energy change = -5.9325 eV; symmetry: P1 → Pmmm
Interstitially doped with N at ~5.0%; supercell [2, 2, 2]; dopant atoms = 2
Phase diagram of Fe8Co4C4N; eabovehull: 0.616772 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -263.1562 eV; energy change = -147.8727 eV; symmetry: P4mm → P1
Interstitially doped with N at ~5.0%; supercell [2, 2, 2]; dopant atoms = 2
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -29.6094 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm
Fe2CoC (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
Phase diagram of MnGaFe2CoC; eabovehull: 2.117916 eV/atom; predicted_stable: False