Ba5V5O14
Ba5V5O14 is a stable semiconducting barium vanadium oxide utilized in materials science research.
About Ba5V5O14
Ba5V5O14 is a complex barium vanadium oxide that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust structural configuration within the barium-vanadium-oxygen chemical space.
The compound is characterized by significant structural diversity, with multiple reported configurations across various databases. Its stability and electronic profile make it a subject of interest for researchers investigating the fundamental physics of transition metal oxides.
Key Properties
Cross-validated computational properties for Ba5V5O14, 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 Ba5V5O14. 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 Ba5V5O14, 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. |
|---|---|---|---|---|---|
| C2 (No. 5) | monoclinic | 1.28 | 0.0000 | -8.038 | 5.31 |
| — | — | 1.15 | 0.0000 | -2.827 | — |
| — | — | 1.15 | 0.0001 | -2.827 | — |
| P-3m1 (No. 164) | trigonal | 0.09 | 0.0205 | -2.885 | — |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0375 | -8.001 | 5.25 |
| P1 (No. 1) | triclinic | 0.74 | 0.0504 | -7.988 | 5.56 |
| P-3m1 (No. 164) | trigonal | — | — | — | 5.48 |
| P-3m1 (No. 164) | trigonal | — | — | — | 5.25 |
| P-3m1 (No. 164) | trigonal | — | — | — | 5.75 |
Applications
Where Ba5V5O14 is used.
Frequently Asked Questions
Common questions about Ba5V5O14, answered from cross-validated data.
What is Ba5V5O14?
Ba5V5O14 is a stable semiconducting barium vanadium oxide utilized in materials science research.
What is Ba5V5O14 used for?
What is the band gap of Ba5V5O14?
Is Ba5V5O14 a metal, semiconductor, or insulator?
Is Ba5V5O14 thermodynamically stable?
What is the crystal structure of Ba5V5O14?
How many polymorphs of Ba5V5O14 are known?
What elements does Ba5V5O14 contain?
Where does the data for Ba5V5O14 come from?
How It Compares
As a thermodynamically stable member of the barium-vanadium-oxygen system, Ba5V5O14 serves as a benchmark phase for understanding the structural complexity and electronic properties inherent to this specific chemical family.
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)
- 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.
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