Na3Ca2TaO6
Na3Ca2TaO6 is a stable, insulating oxide material investigated for its potential role in lead-free piezoelectric and electronic applications.
About Na3Ca2TaO6
Na3Ca2TaO6 is a complex oxide belonging to the lead-free piezoelectric family. As a thermodynamically stable phase located on the convex hull, it exhibits robust structural integrity, making it a subject of interest for researchers seeking environmentally friendly alternatives to traditional lead-based ceramics. Its insulating, wide-band-gap electronic character further supports its potential utility in specialized dielectric and electromechanical applications. The material is characterized by its structural diversity, with multiple reported configurations documented across various databases, highlighting its versatile coordination chemistry. This complexity allows for fine-tuning of its physical properties, which is essential for developing next-generation electronic components that require stable, non-toxic materials.
Key Properties
Cross-validated computational properties for Na3Ca2TaO6, 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 Na3Ca2TaO6. 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 Na3Ca2TaO6, 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. |
|---|---|---|---|---|---|
| — | — | 4.39 | 0.0000 | -2.785 | — |
| Fddd (No. 70) | orthorhombic | 4.25 | 0.0000 | -2.781 | — |
| Fddd (No. 70) | orthorhombic | 4.21 | 0.0000 | -7.009 | 4.49 |
| P1 (No. 1) | triclinic | 0.00 | 0.0137 | -6.995 | 4.49 |
| Fddd (No. 70) | orthorhombic | — | — | — | 4.60 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.70 |
| P1 (No. 1) | triclinic | — | — | — | 4.49 |
| Cc (No. 9) | monoclinic | — | — | — | 4.60 |
Applications
Where Na3Ca2TaO6 is used.
Frequently Asked Questions
Common questions about Na3Ca2TaO6, answered from cross-validated data.
What is Na3Ca2TaO6?
Na3Ca2TaO6 is a stable, insulating oxide material investigated for its potential role in lead-free piezoelectric and electronic applications.
What is Na3Ca2TaO6 used for?
What is the band gap of Na3Ca2TaO6?
Is Na3Ca2TaO6 a metal, semiconductor, or insulator?
Is Na3Ca2TaO6 thermodynamically stable?
What is the crystal structure of Na3Ca2TaO6?
How many polymorphs of Na3Ca2TaO6 are known?
What elements does Na3Ca2TaO6 contain?
Where does the data for Na3Ca2TaO6 come from?
How It Compares
Within the lead-free piezoelectrics class.
Within the broader class of lead-free piezoelectrics, Na3Ca2TaO6 serves as a distinct alternative to more traditional perovskite-structured materials like BaTiO3 or NaTaO3. While many of its siblings, such as KTaO3 or NaNbO3, are widely recognized for their well-defined ferroelectric transitions, Na3Ca2TaO6 offers a unique structural framework that expands the chemical space available for designing high-performance, lead-free electromechanical devices.
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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