TlCl3
thallium(III) chloride · thallic chloride
Thallium(III) chloride is a stable, semiconducting inorganic salt frequently utilized in specialized chemical synthesis and materials science studies.
About thallium(III) chloride
Thallium(III) chloride is a thermodynamically stable inorganic compound that exhibits semiconducting electronic properties. Its position on the convex hull indicates a robust structural state, making it a reliable subject for fundamental materials research.
With a significant number of reported structures across multiple databases, this compound serves as a key reference point for understanding thallium-based halide systems. Its chemical behavior is essential for researchers investigating the electronic and structural evolution of heavy metal halides.
Key Properties
Cross-validated computational properties for thallium(III) chloride, 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 TlCl3. 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 TlCl3, 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. |
|---|---|---|---|---|---|
| — | — | 2.35 | 0.0000 | -0.941 | — |
| C2/m (No. 12) | monoclinic | 2.21 | 0.0000 | -3.104 | 4.41 |
| C2/m (No. 12) | monoclinic | 1.86 | 0.0000 | -0.665 | — |
| — | — | 1.06 | 0.0678 | -0.873 | — |
| — | — | 2.01 | 0.0701 | -0.871 | — |
| Pnma (No. 62) | orthorhombic | 0.57 | 0.0794 | -0.585 | — |
| — | — | 0.00 | 0.1191 | -0.822 | — |
| Pnma (No. 62) | orthorhombic | 2.35 | 0.1380 | -2.966 | 1.93 |
| — | — | 2.53 | 0.1434 | -0.797 | — |
| — | — | 1.39 | 0.1476 | -0.793 | — |
| Cm (No. 8) | monoclinic | 1.57 | 0.1511 | -0.513 | — |
| — | — | 2.13 | 0.1564 | -0.784 | — |
Applications
Where thallium(III) chloride is used.
Frequently Asked Questions
Common questions about thallium(III) chloride, answered from cross-validated data.
What is TlCl3?
Thallium(III) chloride is a stable, semiconducting inorganic salt frequently utilized in specialized chemical synthesis and materials science studies.
What is TlCl3 used for?
What is the band gap of TlCl3?
Is TlCl3 a metal, semiconductor, or insulator?
Is TlCl3 thermodynamically stable?
What is the crystal structure of TlCl3?
How many polymorphs of TlCl3 are known?
What elements does TlCl3 contain?
Where does the data for TlCl3 come from?
How It Compares
As a distinct inorganic halide, thallium(III) chloride represents a foundational example of its chemical class, serving as a primary reference for studying the stability and electronic characteristics of high-oxidation-state thallium compounds.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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