As12Ba12Nb4O4
As12Ba12Nb4O4 is a stable, semiconducting inorganic compound explored as a lead-free alternative for piezoelectric and electronic applications.
About As12Ba12Nb4O4
As12Ba12Nb4O4 is a complex, semiconducting inorganic compound that sits firmly on the thermodynamic convex hull, indicating high structural stability. As a member of the lead-free piezoelectric class, it represents an alternative to traditional hazardous materials, offering a distinct electronic profile for advanced ceramic applications. Its structural complexity is highlighted by multiple reported configurations across major materials databases, suggesting a rich potential for phase-dependent functional properties. This compound is primarily investigated for its role in developing environmentally benign electronic components where lead-based alternatives are unsuitable. By leveraging its semiconducting nature, researchers aim to integrate this material into next-generation sensing and actuation technologies that require robust, stable, and non-toxic piezoelectric performance.
Key Properties
Cross-validated computational properties for As12Ba12Nb4O4, 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 As12Ba12Nb4O4, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 1.25 | 0.0000 | -5.866 | 4.72 |
| — | — | — | — | — | 4.72 |
| Pnma (No. 62) | — | — | — | — | — |
Applications
Where As12Ba12Nb4O4 is used.
Frequently Asked Questions
Common questions about As12Ba12Nb4O4, answered from cross-validated data.
What is As12Ba12Nb4O4?
As12Ba12Nb4O4 is a stable, semiconducting inorganic compound explored as a lead-free alternative for piezoelectric and electronic applications.
What is As12Ba12Nb4O4 used for?
What is the band gap of As12Ba12Nb4O4?
Is As12Ba12Nb4O4 a metal, semiconductor, or insulator?
Is As12Ba12Nb4O4 thermodynamically stable?
What is the crystal structure of As12Ba12Nb4O4?
What is the density of As12Ba12Nb4O4?
How many polymorphs of As12Ba12Nb4O4 are known?
What elements does As12Ba12Nb4O4 contain?
Where does the data for As12Ba12Nb4O4 come from?
How It Compares
Within the lead-free piezoelectrics class.
Within the diverse landscape of lead-free piezoelectrics, As12Ba12Nb4O4 offers a more intricate structural architecture compared to simpler perovskite-based siblings like BaTiO3 or KNbO3. While standard members of this class often rely on well-defined perovskite lattices, this compound features a more complex stoichiometry that sets it apart from the more common niobate and titanate ceramics like NaNbO3 or NaTaO3, potentially offering unique piezoelectric responses driven by its distinct atomic arrangement.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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