CaTa2Bi2O9
CaTa2Bi2O9 is a stable, lead-free semiconducting oxide used in the development of advanced piezoelectric and electronic materials.
About CaTa2Bi2O9
CaTa2Bi2O9 is a complex oxide belonging to the lead-free piezoelectric class, characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust candidate for functional material development where structural integrity is a primary concern. Its composition, incorporating bismuth and tantalum, allows for unique polarization behaviors that are essential for modern sensor and actuator technologies. The material has been extensively documented across multiple structural databases, reflecting its significance in the ongoing search for environmentally friendly alternatives to lead-based ceramics. Its stability and electronic profile make it a compelling subject for researchers aiming to tune dielectric responses in next-generation devices.
Key Properties
Cross-validated computational properties for CaTa2Bi2O9, 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 CaTa2Bi2O9. 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 CaTa2Bi2O9, 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. |
|---|---|---|---|---|---|
| — | — | 3.22 | 0.0000 | -2.666 | — |
| Cmc21 (No. 36) | orthorhombic | 2.96 | 0.0000 | -2.624 | — |
| Cmc21 (No. 36) | orthorhombic | 2.89 | 0.0000 | -8.424 | 8.27 |
| P-1 (No. 2) | triclinic | 2.20 | 0.0413 | -8.382 | 7.95 |
| P-1 (No. 2) | triclinic | 2.23 | 0.0694 | -2.555 | — |
| — | — | 0.32 | 0.6694 | -1.996 | — |
| I4/mmm (No. 139) | tetragonal | 0.07 | 0.6793 | -7.744 | 8.46 |
| P-1 (No. 2) | triclinic | — | — | — | 7.95 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 8.77 |
| P-1 (No. 2) | triclinic | — | — | — | 8.47 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 8.45 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 8.27 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CaTa2Bi2O9.
Applications
Where CaTa2Bi2O9 is used.
Frequently Asked Questions
Common questions about CaTa2Bi2O9, answered from cross-validated data.
What is CaTa2Bi2O9?
CaTa2Bi2O9 is a stable, lead-free semiconducting oxide used in the development of advanced piezoelectric and electronic materials.
What is CaTa2Bi2O9 used for?
What is the band gap of CaTa2Bi2O9?
Is CaTa2Bi2O9 a metal, semiconductor, or insulator?
Is CaTa2Bi2O9 thermodynamically stable?
What is the crystal structure of CaTa2Bi2O9?
How many polymorphs of CaTa2Bi2O9 are known?
How is CaTa2Bi2O9 synthesized?
What elements does CaTa2Bi2O9 contain?
Where does the data for CaTa2Bi2O9 come from?
How It Compares
Within the lead-free piezoelectrics class.
Within the diverse family of lead-free piezoelectrics, CaTa2Bi2O9 occupies a distinct niche compared to simpler perovskites like BaTiO3 or KTaO3. While classic materials such as BaTiO3 are widely utilized for their high electromechanical coupling, CaTa2Bi2O9 offers a more complex structural framework that can provide different dielectric properties, potentially overcoming some of the limitations found in simpler niobate or titanate systems like NaNbO3 or Na2Ti3O7.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- 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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