Tl3SbS3
Tl3SbS3 is a thermodynamically stable, semiconducting ternary sulfide that exhibits significant structural diversity.
About Tl3SbS3
Tl3SbS3 is a complex ternary sulfide composed of thallium, antimony, and sulfur. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that maintains structural integrity under standard conditions. Its electronic character is defined as semiconducting, making it a subject of interest for researchers investigating specialized optoelectronic properties. The existence of multiple reported structures across various databases underscores its significance as a material with diverse polymorphic potential. This compound serves as a critical entry point for understanding the interplay between heavy metal cations and chalcogenide networks in solid-state chemistry.
Key Properties
Cross-validated computational properties for Tl3SbS3, 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 Tl3SbS3. 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 Tl3SbS3, 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. |
|---|---|---|---|---|---|
| R3m (No. 160) | trigonal | 1.59 | 0.0000 | -3.929 | 6.80 |
| R3m (No. 160) | trigonal | 1.45 | 0.0000 | -0.406 | — |
| — | — | 1.51 | 0.0002 | -0.466 | — |
| R3m (No. 160) | trigonal | — | — | — | 6.51 |
| R3m (No. 160) | trigonal | — | — | — | 6.65 |
| R3m (No. 160) | trigonal | — | — | — | 6.71 |
Applications
Where Tl3SbS3 is used.
Frequently Asked Questions
Common questions about Tl3SbS3, answered from cross-validated data.
What is Tl3SbS3?
Tl3SbS3 is a thermodynamically stable, semiconducting ternary sulfide that exhibits significant structural diversity.
What is Tl3SbS3 used for?
What is the band gap of Tl3SbS3?
Is Tl3SbS3 a metal, semiconductor, or insulator?
Is Tl3SbS3 thermodynamically stable?
What is the crystal structure of Tl3SbS3?
What is the density of Tl3SbS3?
How many polymorphs of Tl3SbS3 are known?
What elements does Tl3SbS3 contain?
Where does the data for Tl3SbS3 come from?
How It Compares
As a distinct ternary sulfide, Tl3SbS3 occupies a unique niche in the landscape of semiconducting chalcogenides. While it stands as a singular entry in this context, it exemplifies the broader class of thallium-based sulfosalts that are prized for their structural stability and potential for tunable electronic behavior in complex lattice environments.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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