VBr2
VBr2 is a stable, semiconducting vanadium bromide compound used in materials research.
About VBr2
VBr2 is a vanadium-based halide that exhibits semiconducting electronic behavior. As a thermodynamically stable compound residing on the convex hull, it represents a robust phase within the broader landscape of transition metal halides.
Its structural versatility is highlighted by its presence across multiple databases, reflecting significant interest in its fundamental physical properties. This compound serves as a foundational material for researchers investigating the interplay between vanadium centers and halide coordination environments.
Key Properties
Cross-validated computational properties for VBr2, 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 VBr2. 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 VBr2, 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 | 1.14 | 0.0000 | -0.865 | — |
| P-3m1 (No. 164) | trigonal | 1.12 | 0.0000 | -5.328 | 4.31 |
| — | — | 1.04 | 0.0000 | -1.028 | — |
| — | — | 1.04 | 0.0009 | -1.027 | — |
| — | — | 1.04 | 0.0031 | -1.025 | — |
| — | — | 1.04 | 0.0062 | -1.022 | — |
| — | — | 0.00 | 0.0864 | -0.942 | — |
| — | — | 0.44 | 0.1596 | -0.869 | — |
| — | — | 0.00 | 0.2470 | -0.781 | — |
| — | — | 0.00 | 1.9101 | 0.882 | — |
| P-1 (No. 2) | triclinic | — | — | — | 5.04 |
| P1 (No. 1) | triclinic | — | — | — | 6.63 |
Applications
Where VBr2 is used.
Frequently Asked Questions
Common questions about VBr2, answered from cross-validated data.
What is VBr2?
VBr2 is a stable, semiconducting vanadium bromide compound used in materials research.
What is VBr2 used for?
What is the band gap of VBr2?
Is VBr2 a metal, semiconductor, or insulator?
Is VBr2 thermodynamically stable?
What is the crystal structure of VBr2?
How many polymorphs of VBr2 are known?
What elements does VBr2 contain?
Where does the data for VBr2 come from?
How It Compares
As a distinct vanadium halide, VBr2 occupies a specialized niche within the class of transition metal dihalides. It serves as a benchmark for understanding how vanadium-halogen bonding influences electronic transport and structural stability in 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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