| search_materials | Search for materials by chemical formula in the Materials Project database.
Args:
formula: Chemical formula (e.g., "Fe2O3", "LiFePO4", "Si")
max_results: Maximum number of results to return (default: 10)
Returns:
JSON with matching materials including material_id, formula, and key properties
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| get_structure | Get the crystal structure for a material from Materials Project.
Args:
material_id: Materials Project ID (e.g., "mp-149" for Silicon)
format: Output format - "cif", "poscar", or "json" (default: "cif")
Returns:
Crystal structure in the requested format
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| get_properties | Get detailed properties for a specific material from Materials Project.
Args:
material_id: Materials Project ID (e.g., "mp-149" for Silicon)
Returns:
JSON with comprehensive material properties
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| compare_materials | Compare properties of multiple materials side by side.
Args:
material_ids: List of Materials Project IDs (e.g., ["mp-149", "mp-66"])
Returns:
JSON table comparing key properties across materials
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| search_by_elements | Search for materials containing specific elements.
Args:
elements: List of elements that must be present (e.g., ["Li", "Fe", "O"])
exclude_elements: Optional list of elements to exclude
max_results: Maximum number of results (default: 10)
Returns:
JSON with matching materials
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| search_by_band_gap | Search for materials by band gap range.
Args:
min_gap: Minimum band gap in eV (default: 0)
max_gap: Maximum band gap in eV (default: 10)
direct_gap_only: Only return materials with direct band gaps
max_results: Maximum number of results (default: 10)
Returns:
JSON with materials in the specified band gap range
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| get_similar_structures | Find materials with similar crystal structures.
Args:
material_id: Materials Project ID to find similar structures for
max_results: Maximum number of similar structures (default: 5)
Returns:
JSON with structurally similar materials
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| get_phase_diagram | Get phase diagram data for a chemical system.
Args:
elements: List of elements defining the system (e.g., ["Li", "Fe", "O"] for Li-Fe-O system)
Returns:
JSON with phase diagram entries including stable phases, formation energies, and decomposition products
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| get_elastic_properties | Get elastic and mechanical properties for a material.
Args:
material_id: Materials Project ID (e.g., "mp-149" for Silicon)
Returns:
JSON with elastic properties including bulk modulus, shear modulus,
Young's modulus, Poisson's ratio, and elastic tensor
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| search_by_elastic_properties | Search for materials by elastic/mechanical properties.
Args:
min_bulk_modulus: Minimum bulk modulus in GPa
max_bulk_modulus: Maximum bulk modulus in GPa
min_shear_modulus: Minimum shear modulus in GPa
max_shear_modulus: Maximum shear modulus in GPa
max_results: Maximum number of results (default: 10)
Returns:
JSON with materials matching the elastic property criteria
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