Na2Ca3Ta2O9
Na2Ca3Ta2O9 is a metastable, insulating oxide material investigated as a lead-free candidate for piezoelectric and electronic applications.
About Na2Ca3Ta2O9
Na2Ca3Ta2O9 is a complex oxide characterized by its insulating electronic nature and wide-band-gap profile. As a member of the lead-free piezoelectric material class, it represents an alternative to traditional lead-based ceramics, offering unique structural configurations that are currently being explored for their potential functional properties.
Although it is classified as a metastable phase, the compound has garnered significant interest in materials research, with multiple reported structural variations across major databases. Its stability profile suggests a delicate balance in its lattice arrangement, making it a subject of ongoing investigation for specialized sensing and actuation technologies.
Key Properties
Cross-validated computational properties for Na2Ca3Ta2O9, 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 Na2Ca3Ta2O9. 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 Na2Ca3Ta2O9, 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. |
|---|---|---|---|---|---|
| — | — | 4.03 | 0.0505 | -2.997 | — |
| R32 (No. 155) | trigonal | 3.63 | 0.0641 | -2.970 | — |
| R32 (No. 155) | trigonal | 3.71 | 0.0675 | -7.934 | 4.86 |
| R32 (No. 155) | trigonal | — | — | — | 5.06 |
| R32 (No. 155) | trigonal | — | — | — | 4.95 |
| R32 (No. 155) | trigonal | — | — | — | 5.08 |
| R32 (No. 155) | trigonal | — | — | — | 4.86 |
Applications
Where Na2Ca3Ta2O9 is used.
Frequently Asked Questions
Common questions about Na2Ca3Ta2O9, answered from cross-validated data.
What is Na2Ca3Ta2O9?
Na2Ca3Ta2O9 is a metastable, insulating oxide material investigated as a lead-free candidate for piezoelectric and electronic applications.
What is Na2Ca3Ta2O9 used for?
What is the band gap of Na2Ca3Ta2O9?
Is Na2Ca3Ta2O9 a metal, semiconductor, or insulator?
Is Na2Ca3Ta2O9 thermodynamically stable?
What is the crystal structure of Na2Ca3Ta2O9?
How many polymorphs of Na2Ca3Ta2O9 are known?
What elements does Na2Ca3Ta2O9 contain?
Where does the data for Na2Ca3Ta2O9 come from?
How It Compares
Within the lead-free piezoelectrics class.
Compared to well-established lead-free ferroelectrics like BaTiO3 or KTaO3, Na2Ca3Ta2O9 occupies a more niche position due to its metastable nature. While materials like NaTaO3 are widely recognized for their structural stability and perovskite-related frameworks, this compound offers a distinct chemical environment that researchers study to understand how complex cation ordering influences piezoelectric response in the absence of lead.
Related Compounds
Other Lead-Free Piezoelectrics 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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