Tl3VS4
Tl3VS4 is a stable semiconducting ternary sulfide compound used in materials science research.
About Tl3VS4
Tl3VS4 is a ternary chalcogenide that exhibits semiconducting behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement of thallium, vanadium, and sulfur atoms. Its structural integrity makes it a subject of interest for fundamental solid-state studies.
The compound is characterized by its well-defined structural framework and electronic properties. Its stability suggests potential for integration into specialized electronic or optical systems where reliable material performance is required.
Key Properties
Cross-validated computational properties for Tl3VS4, 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 Tl3VS4. 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 Tl3VS4, 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. |
|---|---|---|---|---|---|
| I-43m (No. 217) | cubic | 1.96 | 0.0000 | -4.949 | 6.03 |
| — | — | 1.94 | 0.0000 | -0.748 | — |
| I-43m (No. 217) | cubic | 1.89 | 0.0000 | -0.695 | — |
| I-43m (No. 217) | cubic | — | — | — | 5.82 |
| I-43m (No. 217) | cubic | — | — | — | 5.92 |
| I-43m (No. 217) | cubic | — | — | — | 6.23 |
| I-43m (No. 217) | cubic | — | — | — | 5.98 |
Applications
Where Tl3VS4 is used.
Frequently Asked Questions
Common questions about Tl3VS4, answered from cross-validated data.
What is Tl3VS4?
Tl3VS4 is a stable semiconducting ternary sulfide compound used in materials science research.
What is Tl3VS4 used for?
What is the band gap of Tl3VS4?
Is Tl3VS4 a metal, semiconductor, or insulator?
Is Tl3VS4 thermodynamically stable?
What is the crystal structure of Tl3VS4?
What is the density of Tl3VS4?
How many polymorphs of Tl3VS4 are known?
What elements does Tl3VS4 contain?
Where does the data for Tl3VS4 come from?
How It Compares
As a distinct ternary chalcogenide, Tl3VS4 occupies a unique position in materials science research. While it functions as an independent structural entity, its role within the broader landscape of thallium-based semiconductors highlights the diversity of complex sulfide systems available for exploration.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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