Perovskites & Ferroelectrics

Perovskite Oxides

The ABO3 perovskite family — from ferroelectric BaTiO3 to catalytic LaNiO3 — arguably the most compositionally versatile structure type in materials science, hosting ferroelectricity, superconductivity, and ionic conduction.

At a glance

Class Statistics

Compounds Tracked
2,467
Multi-Source DFT
488
With Synthesis Routes
91
Avg. Agreement
0.93 / 1.00
Overview

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.

Members

Top Perovskite Oxides

Ranked by data richness — literature synthesis coverage, multi-source DFT corroboration, and patent activity.

FormulaBand GapBest EAH (eV/atom)StabilityDFT SourcesRecipes
LaNiO30.36 eV0.0000On hull (stable)338
LaMnO30.07–1.69 eV0.1255Above hull252
BaTiO30.36–2.51 eV0.0000On hull (stable)255
LaAlO33.49–4.61 eV0.0000On hull (stable)222
BiFeO30.13–1.78 eV0.0016Near hull (likely stable)1146
La2NiO42.16 eV0.0482Metastable232
LaFeO30.85–1.95 eV0.0000On hull (stable)268
LaCoO30.44–1.10 eV0.0000On hull (stable)250
SrAl2O43.90–4.14 eV0.0000On hull (stable)235
SrTiO31.74–1.85 eV0.0000On hull (stable)236
BaZrO33.04–3.12 eV0.0000On hull (stable)216
La2Zr2O70.06–3.73 eV0.0000On hull (stable)212
CaTiO31.83–3.57 eV0.0000On hull (stable)210
Nd2NiO40.67–1.31 eV0.0703Metastable210
BaAl2O43.93–4.10 eV0.0000On hull (stable)110
CaFe2O4Metallic / not reportedNot assessed311
BaFeO3Metallic / not reported0.0000On hull (stable)47
NaNbO31.52–3.84 eV0.0000On hull (stable)26
KNbO31.41–2.29 eV0.0000On hull (stable)44
CaZrO33.21–3.83 eV0.0000On hull (stable)18
Ca2Fe2O50.48–1.10 eV0.0000On hull (stable)24
CaAl2O44.19–4.98 eV0.0007On hull (stable)25
NaTaO32.26–3.41 eV0.0000On hull (stable)25
BaMnO30.75–2.09 eV0.0000On hull (stable)23
BaSnO30.37–0.67 eV0.0000On hull (stable)25
NaFeO20.19–2.57 eV0.0000On hull (stable)24
SrMnO30.90 eV0.0000On hull (stable)24
CaMn2O40.03–2.01 eV0.0000On hull (stable)22
SrZrO33.17–3.61 eV0.0000On hull (stable)24
LaNbO43.80–3.93 eV0.0000On hull (stable)23
Nd2Zr2O72.57–3.33 eV0.0000On hull (stable)24
Bi2Fe4O91.24–2.03 eV0.0117Near hull (likely stable)15
SrAl12O194.46 eV0.0023Near hull (likely stable)15
CaMnO30.47 eV0.0351Metastable22
La2Ti2O72.75–2.93 eV0.0000On hull (stable)14
CaSnO30.74–2.94 eV0.0000On hull (stable)23
CaCoO20.29–2.29 eV0.0000On hull (stable)30
Ca3Mn2O70.23–0.41 eV0.0166Near hull (likely stable)32
Ca2Mn3O80.98–1.50 eV0.0000On hull (stable)32
BaCoO31.14 eV0.0000On hull (stable)23
Na2TiO31.31–3.20 eV0.0102Near hull (likely stable)23
CaAl4O74.00 eV0.0000On hull (stable)23
KMnO20.16–1.98 eV0.0000On hull (stable)30
NaMnO20.08–1.23 eV0.0000On hull (stable)21
SrFeO3Metallic / not reported0.0000On hull (stable)25
CaMn4O80.32–0.59 eV0.0289Metastable40
Ca2Nb2O71.44–3.06 eV0.0000On hull (stable)30
O3PbTi1.58–2.32 eV0.0000On hull (stable)30
NaAlO23.80–4.73 eV0.0000On hull (stable)22
CaMnO20.96–2.17 eV0.0439Metastable30
Reference

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.

More questions
What is the most data-rich perovskite oxide?
LaNiO3 is the most thoroughly characterized, with 19 reported structures.
Which perovskite oxide has the widest band gap?
Among the top compounds, CaAl2O4 has the widest reported DFT band gap (4.98 eV).
What makes the ABO3 structure so versatile?
The versatility stems from the ability to substitute a wide variety of cations into the A and B sites while maintaining the fundamental oxygen-octahedral framework, allowing for the fine-tuning of electronic and magnetic properties.
Why are perovskite oxides important for energy technology?
Many perovskite oxides exhibit high ionic conductivity and catalytic activity, making them ideal candidates for electrodes and electrolytes in fuel cells, electrolyzers, and oxygen transport membranes.
Are all perovskite oxides ferroelectric?
No, while many famous members like barium titanate are ferroelectric, the class is broad and includes materials that are metallic, superconducting, or magnetic, depending on the specific elemental composition.
How does structural distortion affect perovskite properties?
Distortions such as the tilting or rotation of the oxygen octahedra can significantly alter the bond angles and lengths, which in turn modifies the electronic bandwidth and the resulting magnetic or electrical behavior of the material.
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