Ba10Cl4O18Ta4
Ba10Cl4O18Ta4 is a thermodynamically stable, lead-free insulating compound investigated for its potential utility in piezoelectric and dielectric technologies.
About Ba10Cl4O18Ta4
Ba10Cl4O18Ta4 is a complex inorganic compound belonging to the class of lead-free piezoelectrics. As a wide-band-gap insulator, it exhibits significant potential for applications requiring stable dielectric performance without the environmental concerns associated with lead-based ceramics.
This material is recognized for being thermodynamically stable on the convex hull, indicating a robust structural configuration. Its unique composition of barium, chlorine, oxygen, and tantalum makes it an intriguing subject for researchers aiming to develop sustainable alternatives in the field of electroceramics.
Key Properties
Cross-validated computational properties for Ba10Cl4O18Ta4, 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.
Reported Structures
Lowest-energy structures reported for Ba10Cl4O18Ta4, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 3.52 | 0.0000 | -7.842 | 5.28 |
| P63/mmc (No. 194) | — | — | — | — | — |
| — | — | — | — | — | 4.82 |
Applications
Where Ba10Cl4O18Ta4 is used.
Frequently Asked Questions
Common questions about Ba10Cl4O18Ta4, answered from cross-validated data.
What is Ba10Cl4O18Ta4?
Ba10Cl4O18Ta4 is a thermodynamically stable, lead-free insulating compound investigated for its potential utility in piezoelectric and dielectric technologies.
What is Ba10Cl4O18Ta4 used for?
What is the band gap of Ba10Cl4O18Ta4?
Is Ba10Cl4O18Ta4 a metal, semiconductor, or insulator?
Is Ba10Cl4O18Ta4 thermodynamically stable?
What is the crystal structure of Ba10Cl4O18Ta4?
What is the density of Ba10Cl4O18Ta4?
How many polymorphs of Ba10Cl4O18Ta4 are known?
What elements does Ba10Cl4O18Ta4 contain?
Where does the data for Ba10Cl4O18Ta4 come from?
How It Compares
Within the lead-free piezoelectrics class.
While Ba10Cl4O18Ta4 represents a specialized niche within lead-free piezoelectrics, it differs from the more traditional perovskite structures like BaTiO3 or KTaO3 due to its complex stoichiometry and the inclusion of chlorine. Unlike the simpler binary or ternary oxides in its class, this compound offers a distinct structural framework that may provide unique electromechanical properties for specialized sensing or energy harvesting applications.
Related Compounds
Other Lead-Free Piezoelectrics in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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