Rb2V4O9
Rb2V4O9 is a semimetallic rubidium vanadium oxide that is considered thermodynamically stable enough to be synthesized for experimental study.
About Rb2V4O9
Rb2V4O9 is a complex vanadium oxide characterized by its near-zero-gap electronic structure, placing it in the category of semimetallic materials. Its composition suggests a unique arrangement of vanadium and oxygen polyhedra balanced by rubidium cations, which influences its electronic behavior and structural integrity.
As a material identified as being near the thermodynamic hull, it is considered a likely candidate for successful laboratory synthesis. The existence of multiple reported structures across various databases underscores its significance as a subject of ongoing investigation in solid-state chemistry.
Key Properties
Cross-validated computational properties for Rb2V4O9, 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 Rb2V4O9. 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 Rb2V4O9, 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. |
|---|---|---|---|---|---|
| P42/m (No. 84) | tetragonal | 0.66 | 0.0000 | -2.474 | — |
| P42/m (No. 84) | tetragonal | 0.10 | 0.0049 | -7.980 | 3.63 |
| — | — | 2.12 | 0.0110 | -2.452 | — |
| P42/m (No. 84) | tetragonal | — | — | — | 3.38 |
| P42/m (No. 84) | tetragonal | — | — | — | 3.71 |
| P42/m (No. 84) | tetragonal | — | — | — | 3.47 |
Applications
Where Rb2V4O9 is used.
Frequently Asked Questions
Common questions about Rb2V4O9, answered from cross-validated data.
What is Rb2V4O9?
Rb2V4O9 is a semimetallic rubidium vanadium oxide that is considered thermodynamically stable enough to be synthesized for experimental study.
What is Rb2V4O9 used for?
What is the band gap of Rb2V4O9?
Is Rb2V4O9 a metal, semiconductor, or insulator?
Is Rb2V4O9 thermodynamically stable?
What is the crystal structure of Rb2V4O9?
How many polymorphs of Rb2V4O9 are known?
What elements does Rb2V4O9 contain?
Where does the data for Rb2V4O9 come from?
How It Compares
As a distinct vanadium-based oxide, this compound occupies a specific niche in inorganic materials science where its semimetallic nature distinguishes it from more common wide-gap insulating oxides. Its structural stability makes it a promising candidate for further exploration within the broader family of alkali metal vanadates.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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