Are there any repositories of crystal surfaces? Due to orientation / termination of surfaces, occasionally it is non-trivial to decide how exactly to cut a surface for things such as oxides. I imagine there is some effort to do this for binding energies of common adsorbates and the sort, but I am more interested in something like Materials Project but for surface energies and structures.


1 Answer 1



Developed by the Materials Virtual Lab, Crystalium is a database for grain boundaries, surfaces, and Wulff shapes of the elements (mostly metal). It contains useful information such as surface energy, work function and .cif files for low-index surfaces of elementary substances. However, oxide surfaces are not included.

Open Surface Structure Database (oSSD)

The Open Surface Structure Database (oSSD) collects quantitative surface structures from experimental studies published between 1974, the beginning of surface crystallography, and 2004, when all "basic" structures had been explored. It is the open access version of Version 5 of the Surface Structure Database (SSD, Database # 42) published by the National Institute of Standards and Technology (NIST) and distributed until 2011.

Developed by FHI, oSSD is a database that contains information about a wide variety of surface structures determined from experiments, including

  • commensurate structures (which covers most solved structures, including oxides);
  • incommensurate structures (formed for instance by physisorption);
  • disordered structures of adsorbates and alloys;
  • solid-solid interfaces.

It provides useful structural information such surface unit cell vectors and 3D coordinates, but no surface energy.


They cleaved a large number of bulk crystals (mostly metal oxides), and performed DFT for these surfaces and stored all calculations in a database, where one can get information such as energies and structure coordinates.

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    – Shaun Han
    Jul 14, 2023 at 7:55
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    – Shaun Han
    Jul 14, 2023 at 8:22
  • $\begingroup$ I saw that before seeing this comment and voted to reopen it! I left a comment there for you too! $\endgroup$ Jul 14, 2023 at 17:26

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