Scenario

A mixed-metal-oxide (MMO) electrode coating — an Ir/Ti rutile solid solution on a substrate — must be characterised: confirm that iridium has incorporated into the rutile TiO₂ lattice and assess phase purity against a measured XRD pattern.

Agent workflow

1. Recipe inventory — read the coating recipe and summarise composition, substrate, calcination temperature, and intended duty.
2. Reference lookup — retrieve rutile IrO₂ and rutile TiO₂ from the Materials Project (material ID, space group, lattice parameters a and c, formation energy per atom).
3. Doped-structure estimate — build rutile TiO₂ (P4₂/mnm) and, via Vegard's law between TiO₂ and IrO₂, estimate the lattice parameters of the Ir₀.₃Ti₀.₇O₂ solid solution.
4. XRD comparison — calculate the powder XRD pattern (Cu K-α) for rutile TiO₂, list the five strongest reflections (hkl, 2θ), then compare to the measured coating pattern and state whether the peak shifts are consistent with Ir incorporation.
5. Report — write a short report with composition, reference lattice parameters, the Vegard estimate, the measured-versus-calculated peak table, and a one-line conclusion on phase purity.

Demo output

A concise report: reference lattice parameters, the Vegard estimate for the solid solution, a measured-versus-calculated XRD peak table, and a phase-purity conclusion — every value traceable to a reference or a calculation.

Deterministic vs LLM

• Deterministic — lattice math, Vegard's-law interpolation, and XRD peak calculation.
• LLM — orchestrating the workflow and writing the report.

Data sources

• Native (offline): pymatgen crystal-structure tools and XRD calculation.
• Public reference layer: the Materials Project (reference structures and formation energies).

Limits

Vegard's law is a linear approximation; real solid solutions deviate. The XRD comparison establishes consistency with Ir incorporation, not a quantitative dopant fraction without refinement.