Ba3MgNb2O9
Ba3MgNb2O9 is a stable, semiconducting complex oxide used in the development of lead-free piezoelectric materials for electronic devices.
About Ba3MgNb2O9
Ba3MgNb2O9 is a complex oxide belonging to the lead-free piezoelectric class of materials. As a thermodynamically stable compound residing on the convex hull, it exhibits robust structural integrity, supported by multiple reported structural variations across material databases. Its semiconducting electronic character makes it an intriguing candidate for specialized dielectric and electromechanical applications where lead-based alternatives are undesirable.
This material is valued for its potential in high-performance electronic components that require stable piezoelectric responses. By leveraging its unique lattice arrangement, researchers utilize this compound to explore lead-free alternatives in sensing and actuation technologies, bridging the gap between traditional perovskite-like structures and modern functional ceramics.
Key Properties
Cross-validated computational properties for Ba3MgNb2O9, aggregated across 5 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 Ba3MgNb2O9. 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 Ba3MgNb2O9, 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. |
|---|---|---|---|---|---|
| — | — | 2.77 | 0.0000 | -3.107 | — |
| P-3m1 (No. 164) | trigonal | 2.71 | 0.0000 | -3.124 | — |
| P-3m1 (No. 164) | trigonal | 2.65 | 0.0000 | -8.074 | 5.94 |
| P-3m1 (No. 164) | trigonal | — | — | — | 5.94 |
| P-3m1 (No. 164) | trigonal | — | — | — | 6.07 |
| P-3m1 (No. 164) | trigonal | — | — | — | 6.25 |
| P-3m1 (No. 164) | trigonal | — | — | — | 6.21 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ba3MgNb2O9.
Applications
Where Ba3MgNb2O9 is used.
Frequently Asked Questions
Common questions about Ba3MgNb2O9, answered from cross-validated data.
What is Ba3MgNb2O9?
Ba3MgNb2O9 is a stable, semiconducting complex oxide used in the development of lead-free piezoelectric materials for electronic devices.
What is Ba3MgNb2O9 used for?
What is the band gap of Ba3MgNb2O9?
Is Ba3MgNb2O9 a metal, semiconductor, or insulator?
Is Ba3MgNb2O9 thermodynamically stable?
What is the crystal structure of Ba3MgNb2O9?
How many polymorphs of Ba3MgNb2O9 are known?
How is Ba3MgNb2O9 synthesized?
What elements does Ba3MgNb2O9 contain?
Where does the data for Ba3MgNb2O9 come from?
How It Compares
Within the lead-free piezoelectrics class.
Within the diverse family of lead-free piezoelectrics, Ba3MgNb2O9 offers a distinct structural complexity compared to simpler perovskites like BaTiO3 or KNbO3. While materials such as BaTiO3 are widely recognized for their high electromechanical coupling, Ba3MgNb2O9 provides a different chemical framework that allows for greater compositional tuning, positioning it as a specialized alternative to the more common niobate and titanate-based systems like NaNbO3 or KTaO3.
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)
- 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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