Class Statistics
What are Perovskite Oxides?
Perovskite oxides represent one of the most structurally and chemically flexible families of materials in condensed matter physics and materials science. Defined by the general chemical formula ABO3, these materials feature a three-dimensional framework where a larger A-site cation occupies the corners of a cubic unit cell, while a smaller B-site cation sits within an octahedral cage formed by oxygen anions. This specific arrangement allows for an extraordinary degree of substitution and doping, enabling researchers to tune electronic, magnetic, and structural properties with remarkable precision. The significance of perovskite oxides lies in their functional diversity; they host a vast array of physical phenomena, including ferroelectricity, where spontaneous electric polarization can be switched by external fields, and high-temperature superconductivity, which remains a central focus of quantum materials research. Furthermore, their ability to facilitate rapid oxygen ion transport makes them indispensable for energy conversion technologies such as solid oxide fuel cells and oxygen separation membranes. Notable members of this class include barium titanate, a cornerstone of the capacitor industry due to its robust ferroelectric properties, and lanthanum nickelate, which is widely studied for its metallic conductivity and catalytic potential. Beyond these, the family encompasses colossal magnetoresistive manganites and multiferroic materials that exhibit simultaneous magnetic and electric ordering. By manipulating the A-site and B-site chemistry, or by introducing structural distortions such as octahedral tilting, scientists can engineer materials with bespoke responses to thermal, electrical, and magnetic stimuli. As we push toward more efficient energy storage and advanced neuromorphic computing, the perovskite oxide platform continues to serve as a primary sandbox for discovering emergent states of matter and developing next-generation technological applications.
Top Perovskite Oxides
Ranked by data richness — literature synthesis coverage, multi-source DFT corroboration, and patent activity.
| Formula | Band Gap | Best EAH (eV/atom) | Stability | DFT Sources | Recipes |
|---|---|---|---|---|---|
| LaNiO3 | 0.36 eV | 0.0000 | On hull (stable) | 3 | 38 |
| LaMnO3 | 0.07–1.69 eV | 0.1255 | Above hull | 2 | 52 |
| BaTiO3 | 0.36–2.51 eV | 0.0000 | On hull (stable) | 2 | 55 |
| LaAlO3 | 3.49–4.61 eV | 0.0000 | On hull (stable) | 2 | 22 |
| BiFeO3 | 0.13–1.78 eV | 0.0016 | Near hull (likely stable) | 1 | 146 |
| La2NiO4 | 2.16 eV | 0.0482 | Metastable | 2 | 32 |
| LaFeO3 | 0.85–1.95 eV | 0.0000 | On hull (stable) | 2 | 68 |
| LaCoO3 | 0.44–1.10 eV | 0.0000 | On hull (stable) | 2 | 50 |
| SrAl2O4 | 3.90–4.14 eV | 0.0000 | On hull (stable) | 2 | 35 |
| SrTiO3 | 1.74–1.85 eV | 0.0000 | On hull (stable) | 2 | 36 |
| BaZrO3 | 3.04–3.12 eV | 0.0000 | On hull (stable) | 2 | 16 |
| La2Zr2O7 | 0.06–3.73 eV | 0.0000 | On hull (stable) | 2 | 12 |
| CaTiO3 | 1.83–3.57 eV | 0.0000 | On hull (stable) | 2 | 10 |
| Nd2NiO4 | 0.67–1.31 eV | 0.0703 | Metastable | 2 | 10 |
| BaAl2O4 | 3.93–4.10 eV | 0.0000 | On hull (stable) | 1 | 10 |
| CaFe2O4 | Metallic / not reported | — | Not assessed | 3 | 11 |
| BaFeO3 | Metallic / not reported | 0.0000 | On hull (stable) | 4 | 7 |
| NaNbO3 | 1.52–3.84 eV | 0.0000 | On hull (stable) | 2 | 6 |
| KNbO3 | 1.41–2.29 eV | 0.0000 | On hull (stable) | 4 | 4 |
| CaZrO3 | 3.21–3.83 eV | 0.0000 | On hull (stable) | 1 | 8 |
| Ca2Fe2O5 | 0.48–1.10 eV | 0.0000 | On hull (stable) | 2 | 4 |
| CaAl2O4 | 4.19–4.98 eV | 0.0007 | On hull (stable) | 2 | 5 |
| NaTaO3 | 2.26–3.41 eV | 0.0000 | On hull (stable) | 2 | 5 |
| BaMnO3 | 0.75–2.09 eV | 0.0000 | On hull (stable) | 2 | 3 |
| BaSnO3 | 0.37–0.67 eV | 0.0000 | On hull (stable) | 2 | 5 |
| NaFeO2 | 0.19–2.57 eV | 0.0000 | On hull (stable) | 2 | 4 |
| SrMnO3 | 0.90 eV | 0.0000 | On hull (stable) | 2 | 4 |
| CaMn2O4 | 0.03–2.01 eV | 0.0000 | On hull (stable) | 2 | 2 |
| SrZrO3 | 3.17–3.61 eV | 0.0000 | On hull (stable) | 2 | 4 |
| LaNbO4 | 3.80–3.93 eV | 0.0000 | On hull (stable) | 2 | 3 |
| Nd2Zr2O7 | 2.57–3.33 eV | 0.0000 | On hull (stable) | 2 | 4 |
| Bi2Fe4O9 | 1.24–2.03 eV | 0.0117 | Near hull (likely stable) | 1 | 5 |
| SrAl12O19 | 4.46 eV | 0.0023 | Near hull (likely stable) | 1 | 5 |
| CaMnO3 | 0.47 eV | 0.0351 | Metastable | 2 | 2 |
| La2Ti2O7 | 2.75–2.93 eV | 0.0000 | On hull (stable) | 1 | 4 |
| CaSnO3 | 0.74–2.94 eV | 0.0000 | On hull (stable) | 2 | 3 |
| CaCoO2 | 0.29–2.29 eV | 0.0000 | On hull (stable) | 3 | 0 |
| Ca3Mn2O7 | 0.23–0.41 eV | 0.0166 | Near hull (likely stable) | 3 | 2 |
| Ca2Mn3O8 | 0.98–1.50 eV | 0.0000 | On hull (stable) | 3 | 2 |
| BaCoO3 | 1.14 eV | 0.0000 | On hull (stable) | 2 | 3 |
| Na2TiO3 | 1.31–3.20 eV | 0.0102 | Near hull (likely stable) | 2 | 3 |
| CaAl4O7 | 4.00 eV | 0.0000 | On hull (stable) | 2 | 3 |
| KMnO2 | 0.16–1.98 eV | 0.0000 | On hull (stable) | 3 | 0 |
| NaMnO2 | 0.08–1.23 eV | 0.0000 | On hull (stable) | 2 | 1 |
| SrFeO3 | Metallic / not reported | 0.0000 | On hull (stable) | 2 | 5 |
| CaMn4O8 | 0.32–0.59 eV | 0.0289 | Metastable | 4 | 0 |
| Ca2Nb2O7 | 1.44–3.06 eV | 0.0000 | On hull (stable) | 3 | 0 |
| O3PbTi | 1.58–2.32 eV | 0.0000 | On hull (stable) | 3 | 0 |
| NaAlO2 | 3.80–4.73 eV | 0.0000 | On hull (stable) | 2 | 2 |
| CaMnO2 | 0.96–2.17 eV | 0.0439 | Metastable | 3 | 0 |
Frequently Asked Questions
How many perovskite oxides are in the database?
2,467 perovskite oxides are tracked, of which 488 have multi-source DFT validation and 91 have documented synthesis routes.
What is the most data-rich perovskite oxide?
Which perovskite oxide has the widest band gap?
What makes the ABO3 structure so versatile?
Why are perovskite oxides important for energy technology?
Are all perovskite oxides ferroelectric?
How does structural distortion affect perovskite properties?
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