Crystal structures
Search crystal structures, calculated properties and source publications.
Query the Crystallography Open Database by formula, element system, mineral name or COD ID. Inspect lattice parameters, space groups, crystallographic sites and occupancies. Source measurement conditions and publications remain attached to each structure.
Crystallography Open Database · CC0-1.0
Alexandria PBE provides calculated structures, band gaps, formation energies and convex-hull distances. Filter by minimum band gap and maximum hull distance; inspect the exchange-correlation functional and download source-labelled records.
NIST JARVIS-DFT supplies bulk and two-dimensional structure records, OptB88vdW and TB-mBJ band gaps, formation energies and calculated moduli. Source methods and dimensionality remain attached to each record.