Ba2NbFeO6
Ba2NbFeO6 is a stable, semiconducting complex oxide being investigated as a sustainable, lead-free alternative for piezoelectric and electromechanical applications.
About Ba2NbFeO6
Ba2NbFeO6 is a complex oxide belonging to the class of lead-free piezoelectrics. As a thermodynamically stable compound residing on the convex hull, it exhibits robust structural integrity, making it a subject of significant interest for researchers seeking to replace toxic lead-based ceramics in electronic applications.
Characterized by its semiconducting electronic nature, this material provides unique functional properties compared to traditional insulating dielectrics. Its structural diversity, evidenced by numerous reported configurations across multiple databases, highlights its potential for fine-tuning performance in advanced electromechanical devices.
Key Properties
Cross-validated computational properties for Ba2NbFeO6, 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 Ba2NbFeO6. 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 Ba2NbFeO6, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 1.75 | 0.0000 | -8.105 | 6.22 |
| — | — | 1.63 | 0.0021 | -2.774 | — |
| — | — | 1.63 | 0.0029 | -2.774 | — |
| P-3m1 (No. 164) | trigonal | 1.69 | 0.0181 | -8.087 | 6.01 |
| P63/mmc (No. 194) | hexagonal | 1.35 | 0.0223 | -8.083 | 6.04 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0292 | -2.652 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 2.9455 | -5.160 | 3.95 |
| P-3m1 (No. 164) | trigonal | — | — | — | 6.79 |
| P-3m1 (No. 164) | trigonal | — | — | — | 6.01 |
| P-3m1 (No. 164) | trigonal | — | — | — | 6.51 |
| Fm-3m (No. 225) | cubic | — | — | — | 6.22 |
| Fm-3m (No. 225) | cubic | — | — | — | 6.76 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ba2NbFeO6.
Applications
Where Ba2NbFeO6 is used.
Frequently Asked Questions
Common questions about Ba2NbFeO6, answered from cross-validated data.
What is Ba2NbFeO6?
Ba2NbFeO6 is a stable, semiconducting complex oxide being investigated as a sustainable, lead-free alternative for piezoelectric and electromechanical applications.
What is Ba2NbFeO6 used for?
What is the band gap of Ba2NbFeO6?
Is Ba2NbFeO6 a metal, semiconductor, or insulator?
Is Ba2NbFeO6 thermodynamically stable?
What is the crystal structure of Ba2NbFeO6?
What is the density of Ba2NbFeO6?
How many polymorphs of Ba2NbFeO6 are known?
How is Ba2NbFeO6 synthesized?
What elements does Ba2NbFeO6 contain?
Where does the data for Ba2NbFeO6 come from?
How It Compares
Within the lead-free piezoelectrics class.
Within the broad family of lead-free piezoelectrics, Ba2NbFeO6 serves as a distinct alternative to the industry-standard BaTiO3. While BaTiO3 is widely utilized for its well-understood perovskite framework, Ba2NbFeO6 introduces complex cation ordering and semiconducting behavior that deviates from the typical insulating characteristics found in simpler compounds like KTaO3 or NaNbO3.
Related Compounds
Other Lead-Free Piezoelectrics in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- 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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