Mn2FeAl (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2) (missed expected composition: Mn2FeAl)
Created by route
Generate a crystal structure with CrystaLLM
Mn2AlFe (Pmm2) - relaxed
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -30.9896 eV; energy change = -0.0237 eV; symmetry: Pmm2 → Pmm2
Mn₂YZ Heusler candidates generated — CrystaLLM outputs orthorhombic Pmm2
CrystaLLM generated orthorhombic Pmm2 structures for three Mn₂YZ Heusler targets — NequIP relaxation next step
/materials/structure/relax
/materials/thermo/ehull
/magnetism/curie-temperature