Tl2CO3
thallium(I) carbonate · thallous carbonate
Thallium(I) carbonate is a stable, semiconducting inorganic salt used primarily as a chemical reagent and synthetic precursor.
About thallium(I) carbonate
Thallium(I) carbonate is a semiconducting inorganic compound that exists as a thermodynamically stable phase on the convex hull. Its structural versatility is evidenced by multiple reported configurations across major materials databases, highlighting its significance in solid-state chemistry.
This compound serves as a critical precursor in the synthesis of other thallium-based materials and specialized chemical reagents. Due to its stable nature and distinct electronic character, it remains a subject of interest for researchers investigating heavy-metal carbonate systems.
Key Properties
Cross-validated computational properties for thallium(I) carbonate, 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 Tl2CO3. 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 Tl2CO3, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 2.91 | 0.0000 | -1.199 | — |
| C2/m (No. 12) | monoclinic | 2.91 | 0.0000 | -6.295 | 7.25 |
| — | — | 2.69 | 0.0000 | -1.323 | — |
| — | — | 2.69 | 0.0206 | -1.302 | — |
| — | — | 0.00 | 0.0264 | -1.296 | — |
| — | — | 0.00 | 0.0488 | -1.274 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 8.13 |
| C2/m (No. 12) | monoclinic | — | — | — | 8.25 |
| C2/m (No. 12) | monoclinic | — | — | — | 6.74 |
| C2/m (No. 12) | monoclinic | — | — | — | 6.96 |
| C2/m (No. 12) | monoclinic | — | — | — | 6.64 |
Applications
Where thallium(I) carbonate is used.
Frequently Asked Questions
Common questions about thallium(I) carbonate, answered from cross-validated data.
What is Tl2CO3?
Thallium(I) carbonate is a stable, semiconducting inorganic salt used primarily as a chemical reagent and synthetic precursor.
What is Tl2CO3 used for?
What is the band gap of Tl2CO3?
Is Tl2CO3 a metal, semiconductor, or insulator?
Is Tl2CO3 thermodynamically stable?
What is the crystal structure of Tl2CO3?
How many polymorphs of Tl2CO3 are known?
What elements does Tl2CO3 contain?
Where does the data for Tl2CO3 come from?
How It Compares
As a primary thallium-based carbonate, this compound serves as a foundational reference point for heavy-metal inorganic salts. Its thermodynamic stability distinguishes it as a robust candidate for chemical processing compared to less stable or more reactive thallium-containing species.
Data sources & attribution
- 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)
- 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)
- 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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