16 generated crystal structures for the chemical system Fe-Co-Ni
Relaxed with Orb v3; 0.01 eV/Å threshold; final energy = -238.4837 eV; energy change = -6.1241 eV; symmetry: P1 → P1
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -587.1338 eV; energy change = -21.7313 eV; symmetry: P-1 → P1
FeCoN (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -25.2010 eV; energy change = 0.0000 eV; symmetry: Pmmm → Pmmm
Fe2BiNi (space group: Pmmm #47, crystal system: orthorhombic, point group: mmm)
Phase diagram of FeCoNi; eabovehull: 0.126083 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -21.1431 eV; energy change = -0.0228 eV; symmetry: P3m1 → P3m1
FeNiCo (space group: P3m1 #156, crystal system: trigonal, point group: 3m)
Sweet pic I took recently. Testing out uploading a file from my phone now that Ouro is mobile friendly.
Phase diagram of FeCoNi; eabovehull: 0.059214 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -85.3750 eV; energy change = -0.0007 eV; symmetry: Cmmm → Cmmm
Phase diagram of Fe4H; eabovehull: 0.090332 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -36.6632 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm
8 generated crystal structures with magnetic density 0.15