KTaO3
Potassium tantalate · KTO
KTaO3 is a stable, semiconducting perovskite oxide widely used as a substrate for thin-film growth and fundamental research in oxide electronics.
About Potassium tantalate
Potassium tantalate is a prominent member of the perovskite oxide family, characterized by its robust thermodynamic stability. As a semiconducting material, it is highly valued for its structural integrity and its role as a high-quality substrate in thin-film research and optoelectronic device development.
This compound is frequently utilized in fundamental condensed matter physics studies due to its unique dielectric properties and potential for hosting two-dimensional electron gases. Its stability on the convex hull makes it a reliable platform for exploring complex oxide interfaces and quantum phenomena in layered materials.
Key Properties
Cross-validated computational properties for Potassium tantalate, aggregated across 2 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of KTaO3. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for KTaO3, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| — | — | 2.50 | 0.0000 | -2.921 | — |
| Pm-3m (No. 221) | cubic | 2.23 | 0.0000 | -2.918 | — |
| Pm-3m (No. 221) | cubic | 2.10 | 0.0000 | -8.640 | 6.98 |
| — | — | 2.32 | 0.0004 | -2.920 | — |
| — | — | 2.33 | 0.0005 | -2.920 | — |
| — | — | 2.36 | 0.0009 | -2.920 | — |
| — | — | 2.29 | 0.0018 | -2.919 | — |
| — | — | 2.35 | 0.0020 | -2.919 | — |
| — | — | 2.36 | 0.0021 | -2.919 | — |
| — | — | 4.67 | 0.0191 | -2.902 | — |
| — | — | 3.71 | 0.0239 | -2.897 | — |
| — | — | 3.51 | 0.0257 | -2.895 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting KTaO3.
Applications
Where Potassium tantalate is used.
Frequently Asked Questions
Common questions about Potassium tantalate, answered from cross-validated data.
What is KTaO3?
KTaO3 is a stable, semiconducting perovskite oxide widely used as a substrate for thin-film growth and fundamental research in oxide electronics.
What is KTaO3 used for?
What is the band gap of KTaO3?
Is KTaO3 a metal, semiconductor, or insulator?
Is KTaO3 thermodynamically stable?
What is the crystal structure of KTaO3?
How many polymorphs of KTaO3 are known?
How is KTaO3 synthesized?
What elements does KTaO3 contain?
Where does the data for KTaO3 come from?
How It Compares
Within the perovskite oxides class.
Unlike the magnetic or multiferroic perovskites such as LaMnO3 or BiFeO3, KTaO3 is primarily recognized for its wide-gap semiconducting behavior and utility as a dielectric substrate, positioning it closer to the insulating characteristics of LaAlO3 rather than the metallic behavior seen in LaNiO3.
Related Compounds
Other Perovskite Oxides in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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