TlCu3S2
TlCu3S2 is a stable semiconducting ternary sulfide compound characterized by its reliable phase formation.
About TlCu3S2
TlCu3S2 is a ternary chalcogenide that exists as a thermodynamically stable phase on the convex hull. Its semiconducting nature makes it a subject of interest for researchers investigating electronic materials with well-defined structural configurations.
With multiple reported structures across various databases, this compound demonstrates significant structural versatility. Its stability and electronic character suggest potential utility in specialized solid-state applications where reliable phase behavior is essential.
Key Properties
Cross-validated computational properties for TlCu3S2, 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 TlCu3S2. 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 TlCu3S2, 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. |
|---|---|---|---|---|---|
| — | — | 0.92 | 0.0000 | -0.337 | — |
| C2/m (No. 12) | monoclinic | 0.52 | 0.0000 | -0.261 | — |
| C2/m (No. 12) | monoclinic | 0.38 | 0.0008 | -4.201 | 7.08 |
| — | — | 0.55 | 0.0205 | -0.316 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 6.96 |
| C2/m (No. 12) | monoclinic | — | — | — | 7.14 |
| C2/m (No. 12) | monoclinic | — | — | — | 7.09 |
Applications
Where TlCu3S2 is used.
Frequently Asked Questions
Common questions about TlCu3S2, answered from cross-validated data.
What is TlCu3S2?
TlCu3S2 is a stable semiconducting ternary sulfide compound characterized by its reliable phase formation.
What is TlCu3S2 used for?
What is the band gap of TlCu3S2?
Is TlCu3S2 a metal, semiconductor, or insulator?
Is TlCu3S2 thermodynamically stable?
What is the crystal structure of TlCu3S2?
How many polymorphs of TlCu3S2 are known?
What elements does TlCu3S2 contain?
Where does the data for TlCu3S2 come from?
How It Compares
As a unique ternary sulfide, TlCu3S2 occupies a distinct position in materials science, serving as a stable reference point for studies involving copper-thallium-sulfur systems. It functions as a foundational example of how these elements combine into a robust, semiconducting lattice.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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