V2S5
V2S5 is a semiconducting vanadium sulfide compound that exhibits structural complexity and thermodynamic metastability.
About V2S5
V2S5 is a binary sulfide compound composed of vanadium and sulfur. As a semiconducting material, it represents a complex arrangement of transition metal and chalcogen atoms that has been the subject of significant structural investigation across multiple databases. Its electronic properties suggest potential utility in specialized electronic or optoelectronic research contexts.
Despite its structural diversity, the compound is characterized by a thermodynamic state that sits above the convex hull, indicating it is likely unstable under standard conditions. This metastability makes it a compelling subject for synthesis studies aimed at stabilizing high-energy phases or exploring non-equilibrium material behaviors.
Key Properties
Cross-validated computational properties for V2S5, 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 V2S5. 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 V2S5, 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. |
|---|---|---|---|---|---|
| — | — | 1.27 | 0.2361 | -0.709 | — |
| P21 (No. 4) | monoclinic | 0.45 | 0.2374 | -0.601 | — |
| Pmmn (No. 59) | orthorhombic | 0.46 | 0.2535 | -6.409 | 2.23 |
| — | — | 0.00 | 0.2676 | -0.677 | — |
| P-1 (No. 2) | triclinic | — | — | — | 3.03 |
| P2/m (No. 10) | monoclinic | — | — | — | 2.98 |
| P-1 (No. 2) | triclinic | — | — | — | 3.03 |
| C2 (No. 5) | monoclinic | — | — | — | 2.91 |
| C2 (No. 5) | monoclinic | — | — | — | 2.96 |
| P2/m (No. 10) | monoclinic | — | — | — | 2.68 |
| P-1 (No. 2) | triclinic | — | — | — | 3.03 |
| C2/m (No. 12) | monoclinic | — | — | — | 2.71 |
Frequently Asked Questions
Common questions about V2S5, answered from cross-validated data.
What is V2S5?
V2S5 is a semiconducting vanadium sulfide compound that exhibits structural complexity and thermodynamic metastability.
What is the band gap of V2S5?
Is V2S5 a metal, semiconductor, or insulator?
Is V2S5 thermodynamically stable?
What is the crystal structure of V2S5?
What is the density of V2S5?
How many polymorphs of V2S5 are known?
What elements does V2S5 contain?
Where does the data for V2S5 come from?
How It Compares
As a member of the vanadium sulfide family, V2S5 serves as a unique case study in the structural complexity of metal-rich chalcogenides. While many binary sulfides exhibit stable, well-defined ground states, this compound highlights the challenges of accessing and maintaining specific stoichiometric ratios in the vanadium-sulfur system, positioning it as a focus for advanced materials synthesis research.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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