WCl4
Tungsten tetrachloride is a stable, semiconducting halide compound used primarily as a precursor in chemical synthesis.
About WCl4
Tungsten tetrachloride is a semiconducting binary halide that occupies a stable position on the convex hull. Its structural versatility is evidenced by a significant number of reported configurations, making it a subject of interest for fundamental materials research.
As a transition metal halide, this compound serves as a critical precursor in organometallic chemistry and the synthesis of tungsten-based materials. Its electronic character and stability profile allow it to function as a reliable building block in specialized chemical processes.
Key Properties
Cross-validated computational properties for WCl4, aggregated across 2 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 WCl4. 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 WCl4, 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. |
|---|---|---|---|---|---|
| — | — | 0.35 | 0.0000 | -1.121 | — |
| C2/m (No. 12) | monoclinic | 0.26 | 0.0000 | -5.390 | 4.38 |
| — | — | 0.00 | 0.0104 | -1.111 | — |
| — | — | 0.00 | 0.0365 | -1.085 | — |
| — | — | 0.00 | 0.1285 | -0.993 | — |
| — | — | 0.00 | 0.1531 | -0.968 | — |
| — | — | 1.22 | 0.1897 | -0.931 | — |
| — | — | 0.00 | 0.2919 | -0.829 | — |
| P1 (No. 1) | triclinic | — | — | — | 4.38 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.90 |
| C2/m (No. 12) | monoclinic | — | — | — | 6.85 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.16 |
Applications
Where WCl4 is used.
Frequently Asked Questions
Common questions about WCl4, answered from cross-validated data.
What is WCl4?
Tungsten tetrachloride is a stable, semiconducting halide compound used primarily as a precursor in chemical synthesis.
What is WCl4 used for?
What is the band gap of WCl4?
Is WCl4 a metal, semiconductor, or insulator?
Is WCl4 thermodynamically stable?
What is the crystal structure of WCl4?
What is the density of WCl4?
How many polymorphs of WCl4 are known?
What elements does WCl4 contain?
Where does the data for WCl4 come from?
How It Compares
As a distinct binary halide, tungsten tetrachloride represents a key reference point for understanding the structural behavior of tungsten-chlorine systems. Without direct structural analogs in this specific class, it stands as a primary example of how tungsten halides balance thermodynamic stability with complex structural polymorphism.
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)
- 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.
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