VRe2O9
VRe2O9 is a thermodynamically stable, semiconducting ternary oxide composed of vanadium, rhenium, and oxygen.
About VRe2O9
VRe2O9 is a complex ternary oxide that maintains thermodynamic stability on the convex hull. As a semiconducting material, it represents a unique intersection of vanadium and rhenium chemistry, offering a distinct electronic profile for investigation in solid-state physics.
Given the multiple reported structures across various databases, this compound is a subject of significant interest for researchers mapping complex oxide phase spaces. Its stability suggests potential for synthesis and integration into experimental material studies.
Key Properties
Cross-validated computational properties for VRe2O9, 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 VRe2O9. 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 VRe2O9, 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. |
|---|---|---|---|---|---|
| — | — | 2.12 | 0.0000 | -1.985 | — |
| Cmc21 (No. 36) | orthorhombic | 1.88 | 0.0000 | -8.721 | 5.11 |
| Cmc21 (No. 36) | orthorhombic | 0.43 | 0.0277 | -1.828 | — |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 5.09 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 4.76 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 4.70 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 5.02 |
Applications
Where VRe2O9 is used.
Frequently Asked Questions
Common questions about VRe2O9, answered from cross-validated data.
What is VRe2O9?
VRe2O9 is a thermodynamically stable, semiconducting ternary oxide composed of vanadium, rhenium, and oxygen.
What is VRe2O9 used for?
What is the band gap of VRe2O9?
Is VRe2O9 a metal, semiconductor, or insulator?
Is VRe2O9 thermodynamically stable?
What is the crystal structure of VRe2O9?
What is the density of VRe2O9?
How many polymorphs of VRe2O9 are known?
What elements does VRe2O9 contain?
Where does the data for VRe2O9 come from?
How It Compares
As a specialized ternary oxide, VRe2O9 occupies a distinct niche in materials science. Without direct structural siblings in this specific grouping, it serves as a primary reference point for studying the interplay between transition metal oxides and their electronic properties.
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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