K2SrTa2O7
K2SrTa2O7 is a stable, semiconducting complex oxide used as an environmentally friendly alternative in the development of lead-free piezoelectric materials.
About K2SrTa2O7
K2SrTa2O7 is a complex oxide belonging to the class of lead-free piezoelectrics. As a thermodynamically stable phase residing on the convex hull, it represents a structurally robust candidate for functional applications where environmental safety is prioritized over traditional lead-based ceramics. Its semiconducting electronic character distinguishes it from many wide-gap insulating alternatives, offering unique pathways for charge transport in specialized device architectures. This material is primarily investigated for its potential in advanced sensing and energy harvesting technologies, where its structural stability ensures consistent performance under operational stress. By moving away from toxic lead-based compounds, K2SrTa2O7 contributes to the development of greener electronic components that maintain high electromechanical efficiency.
Key Properties
Cross-validated computational properties for K2SrTa2O7, aggregated across 2 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 K2SrTa2O7. 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 K2SrTa2O7, 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. |
|---|---|---|---|---|---|
| — | — | 2.23 | 0.0000 | -2.996 | — |
| I4/mmm (No. 139) | tetragonal | 2.12 | 0.0000 | -2.993 | — |
| I4/mmm (No. 139) | tetragonal | 2.07 | 0.0000 | -8.340 | 5.96 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 6.14 |
Synthesis Routes
Literature-extracted synthesis procedures targeting K2SrTa2O7.
Applications
Where K2SrTa2O7 is used.
Frequently Asked Questions
Common questions about K2SrTa2O7, answered from cross-validated data.
What is K2SrTa2O7?
K2SrTa2O7 is a stable, semiconducting complex oxide used as an environmentally friendly alternative in the development of lead-free piezoelectric materials.
What is K2SrTa2O7 used for?
What is the band gap of K2SrTa2O7?
Is K2SrTa2O7 a metal, semiconductor, or insulator?
Is K2SrTa2O7 thermodynamically stable?
What is the crystal structure of K2SrTa2O7?
How many polymorphs of K2SrTa2O7 are known?
How is K2SrTa2O7 synthesized?
What elements does K2SrTa2O7 contain?
Where does the data for K2SrTa2O7 come from?
How It Compares
Within the lead-free piezoelectrics class.
Within the diverse family of lead-free piezoelectrics, K2SrTa2O7 occupies a distinct niche compared to classic perovskites like BaTiO3 or KTaO3. While many of its siblings rely on simple perovskite structures, this compound features a more complex layered arrangement that influences its polarization behavior. Unlike the highly studied NaNbO3 or KNbO3, which are frequently utilized for their strong ferroelectric responses, K2SrTa2O7 provides a stable, alternative framework that is particularly valuable for researchers seeking to tune dielectric properties through structural complexity rather than simple compositional substitution.
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)
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