TlCu3Se2
TlCu3Se2 is a semiconducting ternary selenide compound that is considered a likely candidate for experimental synthesis due to its favorable thermodynamic stability.
About TlCu3Se2
TlCu3Se2 is a ternary compound composed of thallium, copper, and selenium. As a semiconducting material, it exhibits electronic properties that bridge the gap between metallic conductors and insulating solids, offering potential utility in specialized electronic or optoelectronic device architectures.
This compound is characterized by its position near the thermodynamic stability hull, suggesting that it is a viable target for experimental synthesis. Its presence across multiple structural databases highlights its significance as a subject of ongoing computational and materials science exploration.
Key Properties
Cross-validated computational properties for TlCu3Se2, 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 TlCu3Se2. 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 TlCu3Se2, 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 | 0.19 | 0.0088 | -0.203 | — |
| C2/m (No. 12) | monoclinic | 0.19 | 0.0090 | -0.203 | — |
| — | — | 0.31 | 0.0138 | -0.200 | — |
| C2/m (No. 12) | monoclinic | 0.10 | 0.0199 | -19.300 | 7.66 |
| C2/m (No. 12) | monoclinic | — | — | — | 7.66 |
| C2/m (No. 12) | monoclinic | — | — | — | 7.82 |
| C2/m (No. 12) | monoclinic | — | — | — | 7.88 |
Applications
Where TlCu3Se2 is used.
Frequently Asked Questions
Common questions about TlCu3Se2, answered from cross-validated data.
What is TlCu3Se2?
TlCu3Se2 is a semiconducting ternary selenide compound that is considered a likely candidate for experimental synthesis due to its favorable thermodynamic stability.
What is TlCu3Se2 used for?
What is the band gap of TlCu3Se2?
Is TlCu3Se2 a metal, semiconductor, or insulator?
Is TlCu3Se2 thermodynamically stable?
What is the crystal structure of TlCu3Se2?
How many polymorphs of TlCu3Se2 are known?
What elements does TlCu3Se2 contain?
Where does the data for TlCu3Se2 come from?
How It Compares
As a ternary selenide, TlCu3Se2 represents a distinct chemical space within the broader family of copper-based chalcogenides. It serves as a valuable case study for understanding how the inclusion of heavy elements like thallium influences the structural stability and electronic behavior of semiconducting frameworks.
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)
- 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)
- 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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