BaCrNb4O12
BaCrNb4O12 is a semiconducting complex oxide studied as a potential lead-free piezoelectric material.
About BaCrNb4O12
BaCrNb4O12 is a complex oxide belonging to the family of lead-free piezoelectrics. Its semiconducting electronic character distinguishes it from many traditional insulating ferroelectrics, positioning it as a subject of interest for researchers exploring functional materials with unique charge transport properties.
While current data suggests the compound resides above the thermodynamic hull, its existence across multiple structural databases highlights its significance in materials discovery. It serves as a candidate for exploring how transition metal substitutions influence the structural and electronic landscape of niobium-based oxides.
Key Properties
Cross-validated computational properties for BaCrNb4O12, 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 BaCrNb4O12, 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. |
|---|---|---|---|---|---|
| Amm2 (No. 38) | orthorhombic | 1.42 | 0.1504 | -9.054 | 4.96 |
| — | — | — | — | — | — |
| — | — | — | — | — | 4.39 |
Applications
Where BaCrNb4O12 is used.
Frequently Asked Questions
Common questions about BaCrNb4O12, answered from cross-validated data.
What is BaCrNb4O12?
BaCrNb4O12 is a semiconducting complex oxide studied as a potential lead-free piezoelectric material.
What is BaCrNb4O12 used for?
What is the band gap of BaCrNb4O12?
Is BaCrNb4O12 a metal, semiconductor, or insulator?
Is BaCrNb4O12 thermodynamically stable?
What is the crystal structure of BaCrNb4O12?
What is the density of BaCrNb4O12?
How many polymorphs of BaCrNb4O12 are known?
What elements does BaCrNb4O12 contain?
Where does the data for BaCrNb4O12 come from?
How It Compares
Within the lead-free piezoelectrics class.
Unlike the widely utilized and thermodynamically robust BaTiO3, which serves as the industry standard for lead-free piezoelectric applications, BaCrNb4O12 represents a more specialized and experimental composition. While siblings like KNbO3 and NaTaO3 are well-characterized perovskites, this compound occupies a more complex structural space, emphasizing the ongoing search for alternatives to conventional lead-based ceramics.
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).
- alexandria — Data from alexandria.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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