Ba3V2O8
Ba3V2O8 is a stable, insulating crystalline oxide composed of barium, vanadium, and oxygen.
About Ba3V2O8
Ba3V2O8 is a complex oxide characterized by its wide-gap insulating electronic profile. As a thermodynamically stable phase residing on the convex hull, it represents a robust crystalline arrangement that maintains structural integrity under standard conditions.
This material is of significant interest in solid-state chemistry due to its well-defined composition and structural reliability. Its insulating nature and stable lattice make it a subject of investigation for researchers looking into functional oxides with specific electronic and optical properties.
Key Properties
Cross-validated computational properties for Ba3V2O8, 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 Ba3V2O8. 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 Ba3V2O8, 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. |
|---|---|---|---|---|---|
| — | — | 3.94 | 0.0000 | -2.947 | — |
| R-3m (No. 166) | trigonal | 3.75 | 0.0000 | -7.904 | 5.09 |
| R-3m (No. 166) | trigonal | 3.62 | 0.0000 | -3.085 | — |
| — | — | 3.94 | 0.0008 | -2.946 | — |
| — | — | 4.00 | 0.0071 | -2.940 | — |
| R-3m (No. 166) | trigonal | — | — | — | 5.19 |
| R-3m (No. 166) | trigonal | — | — | — | 5.16 |
| R-3m (No. 166) | trigonal | — | — | — | 5.19 |
| R-3m (No. 166) | trigonal | — | — | — | 5.05 |
| R-3m (No. 166) | trigonal | — | — | — | 5.22 |
| R-3m (No. 166) | trigonal | — | — | — | 4.91 |
| R-3m (No. 166) | trigonal | — | — | — | 5.33 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ba3V2O8.
Applications
Where Ba3V2O8 is used.
Frequently Asked Questions
Common questions about Ba3V2O8, answered from cross-validated data.
What is Ba3V2O8?
Ba3V2O8 is a stable, insulating crystalline oxide composed of barium, vanadium, and oxygen.
What is Ba3V2O8 used for?
What is the band gap of Ba3V2O8?
Is Ba3V2O8 a metal, semiconductor, or insulator?
Is Ba3V2O8 thermodynamically stable?
What is the crystal structure of Ba3V2O8?
What is the density of Ba3V2O8?
How many polymorphs of Ba3V2O8 are known?
How is Ba3V2O8 synthesized?
What elements does Ba3V2O8 contain?
Where does the data for Ba3V2O8 come from?
How It Compares
As a stable oxide phase, Ba3V2O8 serves as a foundational example of barium-vanadium-oxygen chemistry, providing a benchmark for structural stability within this specific chemical system.
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)
- 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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