VCl2
vanadium(II) chloride · vanadous chloride
Vanadium(II) chloride is a stable, semiconducting inorganic compound primarily used as a precursor in chemical synthesis and materials research.
About vanadium(II) chloride
Vanadium(II) chloride is a stable inorganic halide that exhibits semiconducting electronic behavior. As a member of the transition metal halide family, it is recognized for its robust thermodynamic stability, sitting securely on the convex hull of its phase space. Its structural versatility is highlighted by a significant number of reported configurations across various databases, making it a well-documented subject for fundamental research. This compound serves as a critical precursor in synthetic chemistry and materials development, where its specific electronic properties are leveraged to explore new chemical pathways. Its stability ensures it remains a reliable material for systematic studies into vanadium-based halides and their potential for specialized technological applications.
Key Properties
Cross-validated computational properties for vanadium(II) chloride, 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 VCl2. 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 VCl2, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 1.26 | 0.0000 | -1.204 | — |
| P-3m1 (No. 164) | trigonal | 1.26 | 0.0000 | -5.823 | 2.90 |
| — | — | 1.10 | 0.0002 | -1.363 | — |
| — | — | 1.20 | 0.0008 | -1.363 | — |
| — | — | 1.19 | 0.0021 | -1.361 | — |
| — | — | 0.19 | 0.0449 | -1.319 | — |
| — | — | 0.56 | 0.1229 | -1.241 | — |
| — | — | 0.00 | 0.2475 | -1.116 | — |
| — | — | 0.00 | 0.4218 | -0.942 | — |
| — | — | 0.00 | 1.9980 | 0.634 | — |
| P-1 (No. 2) | triclinic | — | — | — | 3.26 |
| P-1 (No. 2) | triclinic | — | — | — | 1.99 |
Applications
Where vanadium(II) chloride is used.
Frequently Asked Questions
Common questions about vanadium(II) chloride, answered from cross-validated data.
What is VCl2?
Vanadium(II) chloride is a stable, semiconducting inorganic compound primarily used as a precursor in chemical synthesis and materials research.
What is VCl2 used for?
What is the band gap of VCl2?
Is VCl2 a metal, semiconductor, or insulator?
Is VCl2 thermodynamically stable?
What is the crystal structure of VCl2?
How many polymorphs of VCl2 are known?
What elements does VCl2 contain?
Where does the data for VCl2 come from?
How It Compares
As a standalone representative of its class in this context, vanadium(II) chloride serves as a fundamental benchmark for understanding the behavior of transition metal halides. Its position on the convex hull establishes it as a highly reliable reference point for evaluating the stability and electronic characteristics of related binary halide systems.
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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