WBr6
Tungsten hexabromide
Tungsten hexabromide is a dark-colored inorganic compound composed of tungsten and bromine. It is primarily utilized as a precursor in chemical vapor deposition processes and as a reagent in specialized synthetic chemistry.
BrW
Overview
Key Properties
Cross-validated computational properties for Tungsten hexabromide, 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.
1.07 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
11
3 databases, 5 space groups
Crystallography
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 |
| R-3 (No. 148) | — | — | — | — | — |
| R-3 (No. 148) | Trigonal | — | — | — | 4.18 |
| R-3 (No. 148) | Trigonal | — | — | — | 4.36 |
| R-3 (No. 148) | Trigonal | — | — | — | 4.26 |
| Cm (No. 8) | Monoclinic | — | — | — | 9.82 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.44 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 6.72 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.62 |
| C2 (No. 5) | Monoclinic | — | — | — | 4.68 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.43 |
Uses
Applications
Where Tungsten hexabromide is used.
Chemical vapor depositionSynthetic chemical researchPrecursor for tungsten-based thin films
Reference
Frequently Asked Questions
Common questions about Tungsten hexabromide, answered from cross-validated data.
What is WBr6?
Tungsten hexabromide is a dark-colored inorganic compound composed of tungsten and bromine. It is primarily utilized as a precursor in chemical vapor deposition processes and as a reagent in specialized synthetic chemistry.
More questions
What is WBr6 used for?
Tungsten hexabromide (WBr6) is used in chemical vapor deposition, synthetic chemical research, and precursor for tungsten-based thin films.
What is the band gap of WBr6?
Tungsten hexabromide (WBr6) has a DFT-computed band gap of 1.07 eV across 11 reported structures.
Is WBr6 a metal, semiconductor, or insulator?
With a band gap up to 1.07 eV it is a semiconductor.
Is WBr6 thermodynamically stable?
Yes — Tungsten hexabromide (WBr6) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of WBr6?
The lowest-energy reported polymorph of Tungsten hexabromide (WBr6) is trigonal symmetry, space group R-3 (No. 148).
What is the density of WBr6?
The computed density of the ground-state structure of Tungsten hexabromide (WBr6) is 4.95 g/cm³.
How many polymorphs of WBr6 are known?
11 structures of WBr6 are reported across 3 databases, spanning 5 distinct space groups.
What elements does WBr6 contain?
Tungsten hexabromide (WBr6) contains Br and W (2 elements).
Where does the data for WBr6 come from?
WBr6 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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