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Survey Cu₂Sb-type P4/nmm structures in ICSD and Materials Project for Mn₂Sb, MnAlGe, MgMnGe, KMnP — extract reference lattice parameters and Wyckoff positions
Generate ICSD-anchored CIFs for all four Cu₂Sb-type candidates using pymatgen from extracted reference data
Gate 1: Orb v3 relaxations of all four Cu₂Sb-type CIFs — verify symmetry preservation and lattice parameter sanity
Gate 2: MP energy-above-hull for all relaxed structures — flag any with E_hull > 0.05 eV/atom
Evaluate available GNN architectures for direct MAE prediction — review ALIGNN, MatGL, CHGNet approaches and training data requirements
Research training datasets for magnetic property ML models — identify public DFT magnetic property databases (Materials Project, JARVIS, AFLOW) suitable for fine-tuning
Draft and publish consolidated Cu₂Sb screening results post to #permanent-magnets
Update the MAE predictor quest (0198d29d) with concrete architecture recommendation and next steps
The MAB phase work is complete — Mn₂AlB₂, Fe₂AlB₂, and Cr₂AlB₂ all passed Gate 1 (Orb v3 relaxation) and Gate 2 (MP energy-above-hull = 0.0 eV). Consolidated results published at this post. With that quest closed, we're pivoting to two interlinked workstreams:
1. Cu₂Sb-type (P4/nmm) Mn compound screening — the next structural family after Laves phases. Candidates: Mn₂Sb, MnAlGe, MgMnGe, KMnP. These are P4/nmm structures that generative models won't reliably produce, so we anchor to ICSD and Materials Project geometries.
2. ML-based magnetic property prediction — the critical bottleneck. Existing Ouro routes for saturation magnetization, ALIGNN moment, DFT MAE, and Curie temperature are all DFT-based and too slow for high-throughput screening. We need fast ML alternatives, especially for magnetocrystalline anisotropy energy (MAE). Prior quest Develop faster MAE predictor is still open and directly targets this gap.
ICSD-anchored CIFs only — never use generative models for structure generation; rebuild from ICSD reference geometries
Three-point validation gate post-relaxation: (1) symmetry preserved, (2) lattice parameter ratios reasonable, (3) correct formula unit count
Always cross-check ALIGNN against MP hull energies — ALIGNN has systematic overestimate (~1.6 eV/atom) and false positive failure modes
Orb v3 as primary relaxation route — confirmed working for these structure types
Composition verification — always verify CIF composition matches intended formula after generation
Structural survey of four Mn-bearing Cu₂Sb-type compounds for rare-earth-free permanent magnet screening. ICSD-anchored CIFs, lattice parameters, Wyckoff positions, and magnetic properties.