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
3,416
Multi-Source DFT
0
With Synthesis Routes
715
Avg. Agreement
0.95 / 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
BaTiO30.29–3.34 eV0.0000Stable1265
CaFe2O40.98–2.26 eV0.0119Metastable121
KNbO30.30–3.89 eV0.0000Stable129
LaMnO30.03–1.69 eV0.0000Stable1141
CaMnO30.21–2.00 eV0.0000Stable127
SrTiO30.46–3.56 eV0.0000Stable1199
NaNbO31.53–4.01 eV0.0000Stable144
La2NiO40.53–2.19 eV0.0435Metastable162
Ca2Fe2O50.32–1.05 eV0.0000Stable119
LaNiO30.36–0.54 eV0.0000Stable169
CaTiO30.78–3.60 eV0.0000Stable183
O3PbTi1.57–2.74 eV0.0000On hull (stable)—138
BiFeO30.15–1.81 eV0.0016Near hull (likely stable)—322
SrZrO31.29–4.98 eV0.0000Stable132
BaZrO30.84–4.71 eV0.0000Stable169
FeBiO31.13–1.52 eV0.0092Metastable1322
LaAlO33.33–4.28 eV0.0000Stable161
SrMnO30.31–1.79 eV0.0000Stable124
LaFeO30.29–2.23 eV0.0000Stable1131
BaSnO30.58–3.00 eV0.0000Stable134
NaTaO30.66–4.82 eV0.0000Stable130
TiPbO30.19–2.20 eV0.0000Stable1138
LaCoO30.28–1.70 eV0.0000Stable1126
BaO3Ti0.48–2.55 eV0.0000On hull (stable)—265
ZrPbO30.41–3.05 eV0.0195Stable124
SrFeO30.71–0.76 eV0.0000Stable145
CaO3Ti1.83–3.57 eV0.0000On hull (stable)—83
CaAl2O44.27–5.31 eV0.0000Stable125
NbBiO41.85–3.25 eV0.0000Stable124
SrAl2O43.49–4.82 eV0.0000Stable186
Al2CaO44.19–4.98 eV0.0007On hull (stable)—25
PrMnO30.33 eV0.0000Stable120
BaAl2O42.62–4.76 eV0.0000Stable127
Al2O4Sr3.92–4.14 eV0.0000On hull (stable)—86
CaZrO31.61–4.93 eV0.0000Stable145
MnO3Sr0.95 eV0.0000On hull (stable)—24
La2Zr2O74.03 eV0.0000Stable132
LaNbO43.59–4.13 eV0.0000Stable118
Na2Ti3O73.03 eV0.0021Stable126
AlLaO33.50–4.48 eV0.0000On hull (stable)—61
O3SrTi1.74–4.07 eV0.0000On hull (stable)—199
FeLaO30.88–1.95 eV0.0000On hull (stable)—131
O3PbZr2.28–3.37 eV0.0258Metastable—24
BaFe12O190.83–1.22 eV0.0031Near hull (likely stable)—132
Ca(FeO2)21.33–1.43 eV0.0000On hull (stable)—21
La2O7Zr20.06–3.73 eV0.0000On hull (stable)—32
O3SrZr3.17–5.38 eV0.0000On hull (stable)—32
NaO3Ta2.26–3.41 eV0.0000On hull (stable)—30
BaO3Zr3.04–3.12 eV0.0000On hull (stable)—69
CoLaO30.28–1.00 eV0.0000On hull (stable)—126
Reference

Frequently Asked Questions

How many perovskite oxides are in the database?

3,416 perovskite oxides are tracked, of which 0 have multi-source DFT validation and 715 have documented synthesis routes.

More questions
What is the most data-rich perovskite oxide?
BaTiO3 is the most thoroughly characterized, with 51 reported structures.
Which perovskite oxide has the widest band gap?
Among the top compounds, O3SrZr has the widest reported DFT band gap (5.38 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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