Materials Project
The Materials Project is an open database of DFT-computed properties of inorganic materials, based at Lawrence Berkeley National Laboratory. Through ScholarMuse, an agent can find its entries by chemical formula, by an exact set of elements or by mp-id, and read the computed band gap, formation energy, stability, density and crystal structure summary. The same tool also queries OQMD and the Crystallography Open Database.
ScholarMuse tools: lookup_material. Each successful call uses credits.
Ask your agent
What your agent gets back
Every record carries id, source, title, url, license, attribution and retrievedAt. The fields below are the data that comes from Materials Project.
lookup_material
Records whose source is materials-project. Values are DFT-computed. No CIF link is given for these entries.
- materialId
- Materials Project id as the API returns it, e.g. mp-aaaaadyf
- formula
- Reduced chemical formula
- spacegroup
- Space group symbol
- spacegroupNumber
- Space group number
- crystalSystem
- Crystal system
- lattice
- a, b, c, alpha, beta, gamma and cell volume
- sites
- Number of atomic sites in the cell
- bandGapEv
- Computed band gap in eV
- formationEnergyPerAtomEv
- Formation energy in eV per atom
- energyAboveHullEv
- Energy above the convex hull, eV per atom
- isStable
- True when the phase is on the convex hull
- densityGcm3
- Density in g/cm3
- method
- Always DFT (computed)
- experimentallyObserved
- False when the entry is marked theoretical
What it covers
- Entries from the Materials Project summary collection, with deprecated entries left out.
- Search by formula, by a list of 1 to 8 element symbols (materials made of exactly those elements), or by an mp-id such as mp-2657.
- Results are sorted by energy above hull, so the most stable phases come first. stable_only keeps only phases on the hull.
Limits
- At most 30 entries per call (default 10), shared with OQMD and COD: results from the sources are interleaved up to the limit.
- Values are DFT-computed, not measured. No CIF file or atomic positions are returned, only the lattice summary and a link to the entry page.
- The API now returns ids in a letter form (mp-2657 comes back as mp-aaaaadyf). Both forms can be used to look an entry up again.
- The lattice describes the cell stored by the Materials Project, which is often not the conventional cell: anatase TiO2 comes back with c = 5.50 Å and angles of 110°, where the conventional cell has c of about 9.5 Å.
- Only summary properties are returned. Elastic, magnetic, dielectric, phonon and battery data are not.
- The formula must be plain element symbols and counts, such as LiFePO4. Brackets and names are rejected.
How ScholarMuse reaches Materials Project
The connector calls the Materials Project API at api.materialsproject.org/materials/summary with ScholarMuse's own API key in the X-API-KEY header. Without that key on our server, this source returns nothing and the tool reports it as unavailable.
Responses are cached for up to 7 days, so changes from a new Materials Project database release can take that long to appear.
API key: the upstream API needs one; ScholarMuse uses its own, so you do not add one.
Licence and attribution
Licence: CC BY 4.0
Data from the Materials Project (materialsproject.org), CC BY 4.0. Cite: A. Jain et al., APL Materials 1, 011002 (2013).
Records that come from Materials Project carry this licence and attribution. When you cite the data in a paper, follow Materials Project's own citation guidance.
