CaTa2O6
CaTa2O6 is a stable, insulating perovskite oxide used in materials science research for its structural reliability and electronic properties.
About CaTa2O6
CaTa2O6 is a thermodynamically stable oxide belonging to the perovskite family. Characterized by a wide band gap, this material functions as an effective electrical insulator, making it a subject of interest for structural and electronic investigations in solid-state chemistry.
Its presence on the convex hull suggests a robust structural integrity that facilitates its use in high-performance applications. With multiple reported structures, it remains a versatile component in the development of advanced ceramic materials and electronic components.
Key Properties
Cross-validated computational properties for CaTa2O6, aggregated across 3 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 CaTa2O6. 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 CaTa2O6, 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. |
|---|---|---|---|---|---|
| — | — | 3.85 | 0.0000 | -3.306 | — |
| Pnma (No. 62) | orthorhombic | 3.58 | 0.0000 | -3.253 | — |
| Pnma (No. 62) | orthorhombic | 3.47 | 0.0000 | -9.639 | 7.37 |
| — | — | 4.47 | 0.0287 | -3.278 | — |
| — | — | 2.37 | 0.0402 | -3.266 | — |
| — | — | 2.77 | 0.0715 | -3.235 | — |
| Pm-3 (No. 200) | cubic | 2.44 | 0.0724 | -9.567 | 6.82 |
| Pm-3 (No. 200) | cubic | 2.53 | 0.0886 | -3.165 | — |
| Fm-3m (No. 225) | cubic | 2.10 | 0.0986 | -9.541 | 6.62 |
| Pnma (No. 62) | orthorhombic | — | — | — | 7.40 |
| Pm-3 (No. 200) | cubic | — | — | — | 7.02 |
| Fm-3m (No. 225) | cubic | — | — | — | 6.77 |
Applications
Where CaTa2O6 is used.
Frequently Asked Questions
Common questions about CaTa2O6, answered from cross-validated data.
What is CaTa2O6?
CaTa2O6 is a stable, insulating perovskite oxide used in materials science research for its structural reliability and electronic properties.
What is CaTa2O6 used for?
What is the band gap of CaTa2O6?
Is CaTa2O6 a metal, semiconductor, or insulator?
Is CaTa2O6 thermodynamically stable?
What is the crystal structure of CaTa2O6?
How many polymorphs of CaTa2O6 are known?
What elements does CaTa2O6 contain?
Where does the data for CaTa2O6 come from?
How It Compares
Within the perovskite oxides class.
Unlike the highly conductive or magnetic transition metal perovskites such as LaNiO3 or LaMnO3, CaTa2O6 is defined by its insulating electronic character. While many class members like BaTiO3 are widely utilized for their ferroelectric properties, this tantalum-based oxide is valued primarily for its stability and dielectric performance, distinguishing it from the more complex magnetic oxides like LaFeO3 or LaCoO3.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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