TaCl5
Tantalum pentachloride · Tantalum(V) chloride
Tantalum pentachloride is a stable, semiconducting inorganic compound primarily used as a precursor for chemical synthesis and thin-film deposition.
About Tantalum pentachloride
Tantalum pentachloride is a thermodynamically stable metal halide that serves as a fundamental building block in inorganic chemistry. Its semiconducting nature and reactivity make it a versatile reagent for the preparation of various tantalum-containing compounds and organometallic complexes.
Because it exists on the convex hull, this compound is highly reliable for industrial and laboratory synthesis. It is frequently employed as a catalyst or a starting material for chemical vapor deposition processes where high-purity tantalum coatings are required.
Key Properties
Cross-validated computational properties for Tantalum pentachloride, 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 TaCl5. 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 TaCl5, 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. |
|---|---|---|---|---|---|
| — | — | 2.93 | 0.0000 | -1.644 | — |
| C2/m (No. 12) | monoclinic | 2.82 | 0.0000 | -5.373 | 3.47 |
| C2/m (No. 12) | monoclinic | 2.65 | 0.0000 | -1.375 | — |
| — | — | 2.96 | 0.0005 | -1.644 | — |
| — | — | 3.25 | 0.0119 | -1.632 | — |
| — | — | 3.36 | 0.0185 | -1.626 | — |
| — | — | — | 0.0332 | -1.611 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 3.76 |
| P-62m (No. 189) | hexagonal | — | — | — | 3.78 |
| P-62m (No. 189) | hexagonal | — | — | — | 8.16 |
| Cm (No. 8) | monoclinic | — | — | — | 5.24 |
| C2 (No. 5) | monoclinic | — | — | — | 5.36 |
Applications
Where Tantalum pentachloride is used.
Frequently Asked Questions
Common questions about Tantalum pentachloride, answered from cross-validated data.
What is TaCl5?
Tantalum pentachloride is a stable, semiconducting inorganic compound primarily used as a precursor for chemical synthesis and thin-film deposition.
What is TaCl5 used for?
What is the band gap of TaCl5?
Is TaCl5 a metal, semiconductor, or insulator?
Is TaCl5 thermodynamically stable?
What is the crystal structure of TaCl5?
What is the density of TaCl5?
How many polymorphs of TaCl5 are known?
What elements does TaCl5 contain?
Where does the data for TaCl5 come from?
How It Compares
As a primary tantalum halide, this compound represents a standard reference point for high-stability metal chlorides. It is widely utilized for its predictable reactivity and structural integrity compared to more volatile or less stable transition metal halides.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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