Tl2SO4
Thallium sulfate · Thallous sulfate
Thallium sulfate is a stable, insulating inorganic salt that has been historically utilized in various chemical and industrial applications.
About Thallium sulfate
Thallium sulfate is a distinct inorganic compound that exists as a thermodynamically stable phase on the convex hull. Its electronic character is defined by a wide-band-gap insulating nature, which influences its chemical reactivity and physical behavior in solid-state environments.
With multiple reported structures across various databases, this compound represents a well-documented material in inorganic chemistry. Its stability and structural diversity make it a subject of interest for researchers studying heavy metal salts and their specific crystalline arrangements.
Key Properties
Cross-validated computational properties for Thallium sulfate, 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 Tl2SO4. 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 Tl2SO4, 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. |
|---|---|---|---|---|---|
| — | — | 4.16 | 0.0000 | -1.550 | — |
| Pnma (No. 62) | orthorhombic | 4.15 | 0.0000 | -1.335 | — |
| Pnma (No. 62) | orthorhombic | 3.80 | 0.0000 | -5.767 | 6.91 |
| — | — | 3.24 | 0.0157 | -1.534 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 6.80 |
| Pnma (No. 62) | orthorhombic | — | — | — | 6.56 |
| Pnma (No. 62) | orthorhombic | — | — | — | 6.80 |
| Pnma (No. 62) | orthorhombic | — | — | — | 6.43 |
| Pnma (No. 62) | orthorhombic | — | — | — | 6.83 |
| Pnma (No. 62) | orthorhombic | — | — | — | 6.80 |
Applications
Where Thallium sulfate is used.
Frequently Asked Questions
Common questions about Thallium sulfate, answered from cross-validated data.
What is Tl2SO4?
Thallium sulfate is a stable, insulating inorganic salt that has been historically utilized in various chemical and industrial applications.
What is Tl2SO4 used for?
What is the band gap of Tl2SO4?
Is Tl2SO4 a metal, semiconductor, or insulator?
Is Tl2SO4 thermodynamically stable?
What is the crystal structure of Tl2SO4?
How many polymorphs of Tl2SO4 are known?
What elements does Tl2SO4 contain?
Where does the data for Tl2SO4 come from?
How It Compares
As a standalone member of its chemical grouping in this context, thallium sulfate serves as a primary reference point for understanding the behavior of heavy metal oxoanion salts. Its position on the convex hull highlights its robust thermodynamic nature compared to less stable or metastable analogs within the broader family of thallium-based 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)
- 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)
- 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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