Fe2NiMn (Pmm2) - relaxed

Fe2NiMn (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2)

Interstitially doped with B at ~2.0%; supercell [3, 3, 3]; dopant atoms = 2

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.07 THz

Phase diagram of MnFe2Ni; e_above_hull: 0.066408 eV/atom; predicted_stable: False

is a post describing the next steps after an initial pipeline run. The goal is to find materials with strong magnetocrystalline anisotropy energy (MAE) to validate candidates further. The text notes a model that predicts FePt around 3.07 meV and literature values for Nd2Fe14B near 2.9 meV per unit cell, suggesting values above about 2.5 meV are promising, since most materials have MAE below 0.1 meV. Several candidate results are shared, The notes mention exploring MnBi as a non-rare alternative and plan more testing later.