TlCl2
TlCl2 is a thermodynamically stable, semiconducting inorganic compound composed of thallium and chlorine.
About TlCl2
TlCl2 is a binary inorganic compound composed of thallium and chlorine. As a thermodynamically stable phase located on the convex hull, it represents a well-defined structural configuration within its chemical system.
This material exhibits semiconducting electronic properties, making it an object of interest for fundamental studies in solid-state physics. Its structural diversity is highlighted by numerous reported configurations across major materials databases.
Key Properties
Cross-validated computational properties for TlCl2, 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 TlCl2. 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 TlCl2, 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. |
|---|---|---|---|---|---|
| I41/a (No. 88) | tetragonal | 2.25 | 0.0000 | -3.248 | 4.79 |
| — | — | 2.09 | 0.0000 | -1.063 | — |
| I41/a (No. 88) | tetragonal | 1.95 | 0.0000 | -0.802 | — |
| — | — | 0.16 | 0.1130 | -0.950 | — |
| — | — | 0.00 | 0.1204 | -0.942 | — |
| — | — | 0.00 | 0.6013 | -0.461 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.9129 | -2.336 | 0.39 |
| P2/m (No. 10) | monoclinic | — | — | — | 6.17 |
| P1 (No. 1) | triclinic | — | — | — | 5.45 |
| P-1 (No. 2) | triclinic | — | — | — | 5.23 |
| P1 (No. 1) | triclinic | — | — | — | 3.81 |
| P-1 (No. 2) | triclinic | — | — | — | 6.93 |
Applications
Where TlCl2 is used.
Frequently Asked Questions
Common questions about TlCl2, answered from cross-validated data.
What is TlCl2?
TlCl2 is a thermodynamically stable, semiconducting inorganic compound composed of thallium and chlorine.
What is TlCl2 used for?
What is the band gap of TlCl2?
Is TlCl2 a metal, semiconductor, or insulator?
Is TlCl2 thermodynamically stable?
What is the crystal structure of TlCl2?
What is the density of TlCl2?
How many polymorphs of TlCl2 are known?
What elements does TlCl2 contain?
Where does the data for TlCl2 come from?
How It Compares
As a distinct inorganic phase, TlCl2 serves as a foundational reference point for thallium-based halide systems, representing a stable stoichiometry that provides insight into the bonding and structural preferences of heavy metal halides.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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