WBr6
WBr6 is a thermodynamically stable semiconducting tungsten bromide used in advanced inorganic chemical research.
About WBr6
WBr6 is a semiconducting tungsten bromide that exists in a thermodynamically stable state on the convex hull. Its structural diversity is highlighted by numerous reported configurations across multiple databases, reflecting its significance in fundamental solid-state research. This compound serves as a key subject for understanding the bonding and electronic behavior of high-oxidation-state transition metal halides. Its stability and semiconducting nature make it a valuable candidate for exploring specialized electronic applications and chemical synthesis pathways where precise control over tungsten-halogen interactions is required.
Key Properties
Cross-validated computational properties for WBr6, 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 WBr6. 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 WBr6, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 1.07 | 0.0000 | -4.189 | 4.95 |
| — | — | 0.88 | 0.0000 | -0.730 | — |
| R-3 (No. 148) | trigonal | 0.34 | 0.0000 | -0.498 | — |
| — | — | 1.05 | 0.0027 | -0.727 | — |
| P-1 (No. 2) | triclinic | — | — | — | 4.43 |
| C2 (No. 5) | monoclinic | — | — | — | 4.68 |
| Cm (No. 8) | monoclinic | — | — | — | 5.62 |
| Cm (No. 8) | monoclinic | — | — | — | 9.82 |
| R-3 (No. 148) | trigonal | — | — | — | 4.18 |
| R-3 (No. 148) | trigonal | — | — | — | 4.26 |
| Cm (No. 8) | monoclinic | — | — | — | 4.44 |
| Amm2 (No. 38) | orthorhombic | — | — | — | 6.72 |
Applications
Where WBr6 is used.
Frequently Asked Questions
Common questions about WBr6, answered from cross-validated data.
What is WBr6?
WBr6 is a thermodynamically stable semiconducting tungsten bromide used in advanced inorganic chemical research.
What is WBr6 used for?
What is the band gap of WBr6?
Is WBr6 a metal, semiconductor, or insulator?
Is WBr6 thermodynamically stable?
What is the crystal structure of WBr6?
What is the density of WBr6?
How many polymorphs of WBr6 are known?
What elements does WBr6 contain?
Where does the data for WBr6 come from?
How It Compares
As a member of the transition metal halide family, WBr6 occupies a distinct position due to its high-oxidation-state configuration and inherent thermodynamic stability. While many related halides are prone to decomposition or require specific environmental controls, this compound remains a robust subject for structural analysis and material modeling.
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.
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