Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -31.6444 eV; energy change = -0.0024 eV; symmetry: Pmm2 → Pmm2
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
After ran the pipeline, we are left with a handful of our best candidates to continue validating. The next filter they need to pass is a decent magnetocrystalline anisotropy energy. Check out Will's