Ba3Nb2O8
Ba3Nb2O8 is a stable, insulating perovskite oxide used in advanced dielectric and electronic research.
About Ba3Nb2O8
Ba3Nb2O8 is a thermodynamically stable member of the perovskite oxide family, characterized by its wide-band-gap insulating electronic profile. Its structural integrity on the convex hull makes it a reliable candidate for research into complex oxide systems where chemical stability is paramount.
As an insulating perovskite, this compound is primarily investigated for its dielectric properties. Its ability to maintain a stable lattice structure under various conditions positions it as a significant material for high-frequency electronics and potential substrate applications.
Key Properties
Cross-validated computational properties for Ba3Nb2O8, 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 Ba3Nb2O8. 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 Ba3Nb2O8, 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. |
|---|---|---|---|---|---|
| — | — | 4.82 | 0.0000 | -3.087 | — |
| R-3m (No. 166) | trigonal | 4.50 | 0.0000 | -8.302 | 5.22 |
| R-3m (No. 166) | trigonal | 4.70 | 0.0285 | -3.041 | — |
| R-3m (No. 166) | trigonal | 4.46 | — | -7.711 | 5.10 |
| R-3m (No. 166) | trigonal | — | — | — | 5.37 |
| R-3m (No. 166) | trigonal | — | — | — | 5.36 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ba3Nb2O8.
Applications
Where Ba3Nb2O8 is used.
Frequently Asked Questions
Common questions about Ba3Nb2O8, answered from cross-validated data.
What is Ba3Nb2O8?
Ba3Nb2O8 is a stable, insulating perovskite oxide used in advanced dielectric and electronic research.
What is Ba3Nb2O8 used for?
What is the band gap of Ba3Nb2O8?
Is Ba3Nb2O8 a metal, semiconductor, or insulator?
Is Ba3Nb2O8 thermodynamically stable?
What is the crystal structure of Ba3Nb2O8?
What is the density of Ba3Nb2O8?
How many polymorphs of Ba3Nb2O8 are known?
How is Ba3Nb2O8 synthesized?
What elements does Ba3Nb2O8 contain?
Where does the data for Ba3Nb2O8 come from?
How It Compares
Within the perovskite oxides class.
Unlike the highly conductive or magnetic perovskites such as LaNiO3 or LaMnO3, Ba3Nb2O8 functions strictly as a wide-gap insulator. While compounds like BaTiO3 are widely utilized for their ferroelectric properties, Ba3Nb2O8 is distinguished by its specific structural stability and insulating nature, making it a distinct alternative to the transition-metal-rich members of the class like LaFeO3 or LaCoO3.
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)
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (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)
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