VI2
Vanadium diiodide is a thermodynamically stable semiconducting material composed of vanadium and iodine.
About VI2
Vanadium diiodide is a stable inorganic compound composed of vanadium and iodine. As a semiconducting material, it represents a significant entry in the study of transition metal halides, characterized by its position on the thermodynamic convex hull which indicates high stability under standard conditions.
Its structural diversity is highlighted by numerous reported configurations across major databases, making it a subject of interest for researchers investigating halide-based electronic systems. This compound serves as a fundamental building block for exploring the interplay between magnetism and semiconducting behavior in layered materials.
Key Properties
Cross-validated computational properties for VI2, 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 VI2. 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 VI2, 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 | 1.05 | 0.0000 | -4.785 | 4.84 |
| — | — | 1.01 | 0.0000 | -0.574 | — |
| — | — | 0.91 | 0.0009 | -0.573 | — |
| — | — | 0.93 | 0.0057 | -0.568 | — |
| — | — | 0.23 | 0.1113 | -0.462 | — |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.1486 | -0.141 | — |
| — | — | 0.00 | 0.2514 | -0.322 | — |
| — | — | 0.00 | 0.3861 | -0.188 | — |
| — | — | 0.00 | 1.8324 | 1.259 | — |
| P1 (No. 1) | triclinic | — | — | — | 5.93 |
| P1 (No. 1) | triclinic | — | — | — | 4.78 |
| P-1 (No. 2) | triclinic | — | — | — | 4.80 |
Applications
Where VI2 is used.
Patent Landscape
3 patents reference VI2 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 4392451 | Apparatus for forming thin-film heterojunction solar cells employing materials selected from the class of I-II | — | — |
| 5935324 | Apparatus and method for forming I-III-VI.sub.2 thin-film layers | — | — |
| 8632851 | Method of forming an I-II-VI2 compound semiconductor thin film of chalcopyrite structure | — | — |
Frequently Asked Questions
Common questions about VI2, answered from cross-validated data.
What is VI2?
Vanadium diiodide is a thermodynamically stable semiconducting material composed of vanadium and iodine.
What is VI2 used for?
What is the band gap of VI2?
Is VI2 a metal, semiconductor, or insulator?
Is VI2 thermodynamically stable?
What is the crystal structure of VI2?
What is the density of VI2?
How many polymorphs of VI2 are known?
What elements does VI2 contain?
Where does the data for VI2 come from?
How It Compares
As a standalone representative of its specific transition metal halide class in this context, vanadium diiodide serves as a primary reference point for understanding the stability and electronic behavior of vanadium-based dihalides. Its thermodynamic robustness makes it a reliable candidate for comparative studies against other transition metal dihalides.
Data sources & attribution
- 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)
- 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.
Analyze VI2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →