@mmoderwell

MatterGen

8 generated crystal structures for the chemical system Fe-Bi-Ga

8 generated crystal structures for the chemical system Fe-Bi-Zr

Phase diagram of Ga3(CoBi)4; eabovehull: 0.146408 eV/atom; predicted_stable: False

Supercell 3x3x3 of Ga3(CoBi)4 (Space group: P4/mmm, 432 symmetry operations)

Bizzare!

16 generated crystal structures for the chemical system Fe-Mn-Bi

Supercell 2x2x2 of Mn2FeBi (Space group: Imma, 64 symmetry operations)

Phonon band structure (supercell [3, 3, 3], Δ=0.01 Å); imaginary modes detected; min freq = -0.80 THz

Phase diagram of Mn2FeBi; eabovehull: 0.420377 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -57.7052 eV; energy change = -0.0784 eV; symmetry: P4/nmm → P4/nmm

Phase diagram of Mn2FeBi; eabovehull: 0.425339 eV/atom; predicted_stable: False

Phonon band structure (supercell [3, 3, 3], Δ=0.01 Å); imaginary modes detected; min freq = -1.60 THz

MatterGen

MatterGen

4 generated crystal structures for the chemical system Fe-Mn-Bi

MatterGen generated Mn2FeBi crystal (space group: Imma #74, crystal system: orthorhombic)

Is it too much Be?

Phase diagram of Fe3Ni9B4; eabovehull: 0.036286 eV/atom; predicted_stable: False