Ba4Nb2O9
Ba4Nb2O9 is a thermodynamically stable, insulating perovskite oxide used in the study and development of advanced ceramic materials.
About Ba4Nb2O9
Ba4Nb2O9 is a complex perovskite oxide that maintains high thermodynamic stability, positioning it as a robust candidate for structural and functional material applications. Its electronic profile as a wide-gap insulator makes it particularly interesting for research into dielectric properties and high-temperature stability.
This compound is frequently investigated for its role in electronic ceramics where insulating behavior is paramount. Given its presence in multiple structural databases, it serves as a reliable reference point for understanding the phase space of barium-niobium-based oxide systems.
Key Properties
Cross-validated computational properties for Ba4Nb2O9, aggregated across 4 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 Ba4Nb2O9. 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 Ba4Nb2O9, 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/m (No. 176) | hexagonal | 4.03 | 0.0000 | -8.051 | 5.37 |
| — | — | 3.70 | 0.0000 | -3.058 | — |
| P-3m1 (No. 164) | trigonal | 2.91 | 0.0372 | -8.014 | 5.45 |
| Pca21 (No. 29) | orthorhombic | — | — | — | 5.54 |
| P-3m1 (No. 164) | trigonal | — | — | — | 5.59 |
| P-3m1 (No. 164) | trigonal | — | — | — | 5.77 |
| P63/m (No. 176) | hexagonal | — | — | — | 5.52 |
| P63/m (No. 176) | hexagonal | — | — | — | 5.36 |
| P-3m1 (No. 164) | trigonal | — | — | — | 5.45 |
| P63/m (No. 176) | hexagonal | — | — | — | 5.25 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ba4Nb2O9.
Applications
Where Ba4Nb2O9 is used.
Frequently Asked Questions
Common questions about Ba4Nb2O9, answered from cross-validated data.
What is Ba4Nb2O9?
Ba4Nb2O9 is a thermodynamically stable, insulating perovskite oxide used in the study and development of advanced ceramic materials.
What is Ba4Nb2O9 used for?
What is the band gap of Ba4Nb2O9?
Is Ba4Nb2O9 a metal, semiconductor, or insulator?
Is Ba4Nb2O9 thermodynamically stable?
What is the crystal structure of Ba4Nb2O9?
What is the density of Ba4Nb2O9?
How many polymorphs of Ba4Nb2O9 are known?
How is Ba4Nb2O9 synthesized?
What elements does Ba4Nb2O9 contain?
Where does the data for Ba4Nb2O9 come from?
How It Compares
Within the perovskite oxides class.
Within the diverse family of perovskite oxides, Ba4Nb2O9 distinguishes itself from transition-metal-rich members like LaNiO3 or LaMnO3 by its insulating electronic character rather than metallic or magnetic behavior. While materials like BaTiO3 are widely known for their ferroelectric applications, Ba4Nb2O9 offers a different structural framework that contributes to the broader understanding of stability and dielectric performance in complex oxide lattices.
Related Compounds
Other Perovskite Oxides 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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