WBr4O
WBr4O is a semiconducting tungsten oxybromide compound that exists as a metastable phase with complex structural characteristics.
About WBr4O
WBr4O is a complex inorganic compound composed of tungsten, bromine, and oxygen. As a semiconducting material, it exhibits electronic properties that distinguish it from simple binary halides or oxides, making it a subject of interest for fundamental materials research. The compound is characterized by a high degree of structural complexity, with multiple reported configurations across various databases. Its position above the thermodynamic hull suggests that it is a metastable phase, requiring specific synthesis conditions to stabilize its unique atomic arrangement.
Key Properties
Cross-validated computational properties for WBr4O, 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 WBr4O. 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 WBr4O, 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. |
|---|---|---|---|---|---|
| — | — | 1.25 | 0.0000 | -1.173 | — |
| I4 (No. 79) | tetragonal | 0.40 | 0.0000 | -0.953 | — |
| I4/m (No. 87) | tetragonal | 1.46 | 0.5047 | -4.785 | 4.44 |
| I4 (No. 79) | tetragonal | 1.12 | 0.5151 | -4.774 | 4.56 |
| I4 (No. 79) | tetragonal | — | — | — | 4.56 |
| I4 (No. 79) | tetragonal | — | — | — | 4.64 |
| I4 (No. 79) | tetragonal | — | — | — | 4.79 |
Applications
Where WBr4O is used.
Frequently Asked Questions
Common questions about WBr4O, answered from cross-validated data.
What is WBr4O?
WBr4O is a semiconducting tungsten oxybromide compound that exists as a metastable phase with complex structural characteristics.
What is WBr4O used for?
What is the band gap of WBr4O?
Is WBr4O a metal, semiconductor, or insulator?
Is WBr4O thermodynamically stable?
What is the crystal structure of WBr4O?
How many polymorphs of WBr4O are known?
What elements does WBr4O contain?
Where does the data for WBr4O come from?
How It Compares
As a specialized tungsten oxybromide, WBr4O represents a niche area of inorganic chemistry where the interplay between heavy transition metals and mixed-anion environments creates distinct electronic behaviors. Unlike more common, thermodynamically stable tungsten oxides, this compound occupies a unique space in the phase landscape, serving as an example of the structural diversity possible within complex transition metal systems.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze WBr4O in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →