VCl5
Vanadium pentachloride
Vanadium pentachloride is a stable, semiconducting inorganic compound containing vanadium and chlorine.
About Vanadium pentachloride
Vanadium pentachloride is a binary halide compound composed of vanadium and chlorine. It is recognized as a thermodynamically stable phase that sits on the convex hull, indicating a robust structural configuration under standard conditions.
As a semiconducting material, it serves as a specialized reagent in inorganic chemistry. Its electronic character and stability make it a subject of interest for researchers investigating vanadium-based precursors and reactive chemical environments.
Key Properties
Cross-validated computational properties for Vanadium pentachloride, 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 VCl5. 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 VCl5, 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. |
|---|---|---|---|---|---|
| — | — | 1.31 | 0.0000 | -1.260 | — |
| P-1 (No. 2) | triclinic | 1.04 | 0.0000 | -4.528 | 2.50 |
| P-1 (No. 2) | triclinic | 0.97 | 0.0000 | -1.033 | — |
| — | — | 1.41 | 0.0027 | -1.257 | — |
| — | — | 1.04 | 0.0156 | -1.244 | — |
| — | — | 0.48 | 0.0384 | -1.222 | — |
| — | — | 0.56 | 0.1098 | -1.150 | — |
| — | — | 0.37 | 0.1331 | -1.127 | — |
| P-1 (No. 2) | triclinic | 0.17 | 2.4102 | -2.118 | 2.23 |
| P-1 (No. 2) | triclinic | — | — | — | 2.23 |
| P-1 (No. 2) | triclinic | — | — | — | 2.27 |
| P-1 (No. 2) | triclinic | — | — | — | 2.30 |
Applications
Where Vanadium pentachloride is used.
Frequently Asked Questions
Common questions about Vanadium pentachloride, answered from cross-validated data.
What is VCl5?
Vanadium pentachloride is a stable, semiconducting inorganic compound containing vanadium and chlorine.
What is VCl5 used for?
What is the band gap of VCl5?
Is VCl5 a metal, semiconductor, or insulator?
Is VCl5 thermodynamically stable?
What is the crystal structure of VCl5?
What is the density of VCl5?
How many polymorphs of VCl5 are known?
What elements does VCl5 contain?
Where does the data for VCl5 come from?
How It Compares
As a distinct binary halide, vanadium pentachloride occupies a specific niche in inorganic chemistry. It represents a stable stoichiometric arrangement of vanadium and chlorine, functioning as a primary reference point for studies involving higher-oxidation state vanadium halides.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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