@mmoderwell

Fe3Ge (space group: I4/mmm #139, crystal system: tetragonal, point group: 4/mmm)

16 generated crystal structures for the chemical system Fe-Co-B

Phase diagram of Fe12Co4B3; eabovehull: 1.230313 eV/atom; predicted_stable: False

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -129.8927 eV; energy change = -16.1968 eV; symmetry: P4/mmm → P4/mmm

Fe12Co4B (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -145.9678 eV; energy change = -179.0220 eV; symmetry: P6/mmm → P1

Fe12Co6B (space group: P6/mmm #191, crystal system: hexagonal, point group: 6/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