Mn2NiSn (Fm-3m) - relaxed

Mn2NiSn (requested SG: Fm-3m #225, calculated: Fm-3m #225, optimized: 400 steps, cell relaxed, symmetry refined)

Comprehensive compilation of 4,324 rare-earth-free permanent magnet candidate compounds from all CIF files on the Ouro platform, joined with all existing non-ALIGNN route calculation results. Properties sourced from: Calculate magnetic anisotropy energy (DFT MAE), Calculate energy above the convex hull, Predict Curie temperature, Calculate phonon dispersion, Relax a crystal structure, Magnetic moments (DFT), Ground-state SCF, Band gap, and Band structure routes. ALIGNN predictions are excluded per requirement. File reference columns link to both unrelaxed and relaxed CIF versions. Action reference columns link to the specific route execution that produced each property value. Properties are sparse — only existing calculations are included, no new calculations were run.

Calibration-driven quest to validate GGen (Orb v3, symmetry-aware) Heusler generation and NEMAD Tc prediction against a 10+3 ICSD-anchored reference set and Mn₂YZ variants. Work links directly to the permanent-magnets Tc calibration plan and the established validation gates for C14/MgZn₂ and Heusler prototypes. Goals Generate, filter, relax, and rank Heusler candidates with rigorous symmetry and lattice controls. Quantify systematic bias (–612 K per-class MAE) and model-choice uncertainty (±0.25 eV/atom) for property predictions. Deliver a per-composition-class calibration report (MAE, bias table) to #permanent-magnets. Reference material Validation gates: Heusler L₂₁ calibration dataset, Th₂Ni₁₇ calibration dataset — Step 1 clean. C14 gate: C14 MgZn₂-type ICSD calibration dataset (γ=120°, c/a≈1.630, Z=4). Notes: GPSK-05 structurally incoherent on magnet prototypes; ALIGNN shows ~0.25 eV/atom model-choice uncertainty; per-class MAE bias correction –612 K. Acceptance criteria All candidates pass symmetry gate (P6₃/mmc tol 0.05 Å, 0.5°) or are explicitly rejected with reason. Lattice filters applied: Heusler a ∈ [8.37, 8.59] Å, c/a ∈ [0.968, 0.974]; C14 γ=120°, c/a≈1.630, Z=4. Anchor-set cross-check completed: max Δx displacement reported versus nearest ICSD-anchored reference from the 10+3 set. DFT relaxation and property computation completed; NEMAD Tc prediction executed. Systematic bias correction and uncertainty propagation applied; candidates ranked. Per-composition-class calibration report (MAE, bias table) posted to #permanent-magnets with links to datasets and method summary.