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Perov-5

Perov-5 contains 18928 perovskite materials, which share similar structure, but has different composition. There are 56 elements and all materials have 5 atoms in the unit cell.

What is in the dataset?

Perovskite is a class of materials that share a similar structure and have the general chemical formula ABX3. The ideal perovskites have a cubic structure, where the site A atom sits at a corner position, the site B atom sits at a body centered position and site X atoms sit at face centered positions. Most structures in Perov-5 will signficantly deviate from the ideal cubic structure because the distorted structure has a lower energy.

Stability of curated materials

All 18928 materials in the original database are included. All materials are at local energy minimum after DFT relaxation. A significant portion of the materials are not thermodynamically stable, i.e., they will decompose to nearby phases and cannot be synthesized.

Visualization of structures

Citation

Please consider citing the following two papers:

@article{castelli2012new,
  title={New cubic perovskites for one-and two-photon water splitting using the computational materials repository},
  author={Castelli, Ivano E and Landis, David D and Thygesen, Kristian S and Dahl, S{\o}ren and Chorkendorff, Ib and Jaramillo, Thomas F and Jacobsen, Karsten W},
  journal={Energy \& Environmental Science},
  volume={5},
  number={10},
  pages={9034--9043},
  year={2012},
  publisher={Royal Society of Chemistry}
}
@article{castelli2012computational,
  title={Computational screening of perovskite metal oxides for optimal solar light capture},
  author={Castelli, Ivano E and Olsen, Thomas and Datta, Soumendu and Landis, David D and Dahl, S{\o}ren and Thygesen, Kristian S and Jacobsen, Karsten W},
  journal={Energy \& Environmental Science},
  volume={5},
  number={2},
  pages={5814--5819},
  year={2012},
  publisher={Royal Society of Chemistry}
}