BaNb2O6
BaNb2O6 is a thermodynamically stable, wide-gap insulating perovskite oxide used in advanced materials research.
About BaNb2O6
BaNb2O6 is a thermodynamically stable member of the perovskite oxide family, characterized by its wide-gap insulating electronic profile. Its structural integrity and consistent formation across multiple databases highlight its significance as a robust candidate for fundamental materials science investigations.
As a stable oxide, this compound serves as a platform for studying dielectric and structural properties in complex ceramic systems. Its reliance on the interplay between barium and niobium cations makes it a valuable material for exploring high-performance electronic applications.
Key Properties
Cross-validated computational properties for BaNb2O6, aggregated across 6 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 BaNb2O6. 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 BaNb2O6, 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. |
|---|---|---|---|---|---|
| — | — | 3.31 | 0.0000 | -3.036 | — |
| Pbam (No. 55) | orthorhombic | 3.02 | 0.0000 | -15.409 | 5.44 |
| P21/c (No. 14) | monoclinic | 2.61 | 0.0000 | -8.973 | 5.29 |
| Pbam (No. 55) | orthorhombic | 2.48 | 0.0000 | -2.982 | — |
| — | — | 2.85 | 0.0027 | -3.033 | — |
| — | — | 2.69 | 0.0034 | -3.033 | — |
| C2221 (No. 20) | orthorhombic | 2.90 | 0.0103 | -8.962 | 5.49 |
| — | — | 2.95 | 0.0153 | -3.021 | — |
| Pmma (No. 51) | orthorhombic | 1.79 | 0.0373 | -8.935 | 5.23 |
| — | — | 2.06 | 0.0414 | -2.995 | — |
| Pmma (No. 51) | orthorhombic | 1.87 | 0.0500 | -2.932 | — |
| Pmma (No. 51) | orthorhombic | — | — | — | 5.50 |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaNb2O6.
Applications
Where BaNb2O6 is used.
Frequently Asked Questions
Common questions about BaNb2O6, answered from cross-validated data.
What is BaNb2O6?
BaNb2O6 is a thermodynamically stable, wide-gap insulating perovskite oxide used in advanced materials research.
What is BaNb2O6 used for?
What is the band gap of BaNb2O6?
Is BaNb2O6 a metal, semiconductor, or insulator?
Is BaNb2O6 thermodynamically stable?
What is the crystal structure of BaNb2O6?
What is the density of BaNb2O6?
How many polymorphs of BaNb2O6 are known?
How is BaNb2O6 synthesized?
What elements does BaNb2O6 contain?
Where does the data for BaNb2O6 come from?
How It Compares
Within the perovskite oxides class.
Unlike the highly conductive or magnetic members of the perovskite class such as LaNiO3 or LaMnO3, BaNb2O6 functions primarily as a stable insulator. While materials like BaTiO3 are widely utilized for their ferroelectric properties, BaNb2O6 is distinguished by its specific structural stability and insulating nature, positioning it differently within the broader landscape of functional oxides.
Related Compounds
Other Perovskite Oxides 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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