WBrO
Tungsten(VI) oxybromide is an inorganic compound containing tungsten, bromine, and oxygen. It is primarily utilized in specialized chemical synthesis and as a precursor for the deposition of tungsten-based thin films in materials research.
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Overview
Key Properties
Cross-validated computational properties for WBrO, 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.
0.76–1.63 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.
0.061 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
17
3 databases, 11 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for WBrO, 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. |
|---|---|---|---|---|---|
| P4/mmm (No. 123) | tetragonal | 0.76 | 0.0609 | -6.769 | 5.81 |
| Pmma (No. 51) | orthorhombic | 0.76 | 0.0644 | -6.766 | 5.80 |
| Pmc21 (No. 26) | orthorhombic | 0.89 | 0.0658 | -6.764 | 5.88 |
| Pmc21 (No. 26) | orthorhombic | 1.63 | 0.0789 | -6.751 | 5.93 |
| P-1 (No. 2) | Triclinic | — | — | — | 8.93 |
| P4mm (No. 99) | — | — | — | — | — |
| Pmma (No. 51) | Orthorhombic | — | — | — | 5.88 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.86 |
| P21/m (No. 11) | Monoclinic | — | — | — | 7.85 |
| P2 (No. 3) | Monoclinic | — | — | — | 9.26 |
| P1 (No. 1) | Triclinic | — | — | — | 5.90 |
| P-1 (No. 2) | Triclinic | — | — | — | 9.88 |
Uses
Applications
Where WBrO is used.
Chemical vapor depositionMaterials science researchPrecursor for thin film fabrication
Reference
Frequently Asked Questions
Common questions about WBrO, answered from cross-validated data.
What is WBrO?
Tungsten(VI) oxybromide is an inorganic compound containing tungsten, bromine, and oxygen. It is primarily utilized in specialized chemical synthesis and as a precursor for the deposition of tungsten-based thin films in materials research.
More questions
What is WBrO used for?
WBrO is used in chemical vapor deposition, materials science research, and precursor for thin film fabrication.
What is the band gap of WBrO?
WBrO has a DFT-computed band gap of 0.76–1.63 eV across 17 reported structures.
Is WBrO a metal, semiconductor, or insulator?
With a band gap up to 1.63 eV it is a semiconductor.
Is WBrO thermodynamically stable?
WBrO has a lowest energy above hull of 0.061 eV/atom (metastable).
What is the crystal structure of WBrO?
The lowest-energy reported polymorph of WBrO is tetragonal symmetry, space group P4/mmm (No. 123).
What is the density of WBrO?
The computed density of the ground-state structure of WBrO is 5.81 g/cm³.
How many polymorphs of WBrO are known?
17 structures of WBrO are reported across 3 databases, spanning 11 distinct space groups.
What elements does WBrO contain?
WBrO contains Br, O, and W (3 elements).
Where does the data for WBrO come from?
WBrO data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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