CaTa4O11
CaTa4O11 is a thermodynamically stable, wide-gap insulating oxide belonging to the perovskite structural class.
About CaTa4O11
CaTa4O11 is a structurally stable member of the perovskite oxide family, existing reliably on the thermodynamic convex hull. Its electronic structure is defined by a wide band gap, which renders the material an effective insulator suitable for applications requiring high electrical resistance and chemical stability.
This compound is of significant interest in materials science due to its well-defined structural properties and its potential utility in dielectric or electronic component development. Its stability makes it a reliable candidate for research into complex oxide systems where insulating behavior is a critical performance requirement.
Key Properties
Cross-validated computational properties for CaTa4O11, 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 CaTa4O11. 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 CaTa4O11, 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. |
|---|---|---|---|---|---|
| — | — | 3.80 | 0.0000 | -3.245 | — |
| P6322 (No. 182) | hexagonal | 3.62 | 0.0000 | -3.162 | — |
| P6322 (No. 182) | hexagonal | 3.54 | 0.0000 | -9.920 | 7.55 |
| P6322 (No. 182) | hexagonal | — | — | — | 7.60 |
| P6322 (No. 182) | hexagonal | — | — | — | 7.61 |
| P6322 (No. 182) | hexagonal | — | — | — | 7.85 |
| P6322 (No. 182) | hexagonal | — | — | — | 7.53 |
| P6322 (No. 182) | hexagonal | — | — | — | 7.37 |
Applications
Where CaTa4O11 is used.
Frequently Asked Questions
Common questions about CaTa4O11, answered from cross-validated data.
What is CaTa4O11?
CaTa4O11 is a thermodynamically stable, wide-gap insulating oxide belonging to the perovskite structural class.
What is CaTa4O11 used for?
What is the band gap of CaTa4O11?
Is CaTa4O11 a metal, semiconductor, or insulator?
Is CaTa4O11 thermodynamically stable?
What is the crystal structure of CaTa4O11?
How many polymorphs of CaTa4O11 are known?
What elements does CaTa4O11 contain?
Where does the data for CaTa4O11 come from?
How It Compares
Within the perovskite oxides class.
Unlike the highly conductive or magnetically active perovskites such as LaNiO3 or LaMnO3, CaTa4O11 is distinguished by its insulating electronic character. While many class members like BaTiO3 or BiFeO3 are widely studied for their ferroelectric or multiferroic properties, this calcium tantalate variant serves as a stable, wide-gap dielectric material within the broader perovskite framework.
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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