TlIn5S7
TlIn5S7 is a stable, semiconducting ternary sulfide material used in materials science research.
About TlIn5S7
TlIn5S7 is a semiconducting material composed of thallium, indium, and sulfur. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration within its chemical system, making it a subject of interest for structural studies and electronic applications.
Its electronic character suggests potential utility in optoelectronic or sensing technologies where stable, semiconducting behavior is required. With multiple reported structures across databases, it is a well-characterized material that provides a foundation for exploring complex chalcogenide frameworks.
Key Properties
Cross-validated computational properties for TlIn5S7, 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 TlIn5S7. 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 TlIn5S7, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 0.74 | 0.0000 | -4.264 | 5.41 |
| P21/m (No. 11) | monoclinic | 0.63 | 0.0000 | -0.618 | — |
| — | — | 0.91 | 0.0024 | -0.697 | — |
| P21/m (No. 11) | monoclinic | — | — | — | 5.56 |
| P21/m (No. 11) | monoclinic | — | — | — | 5.27 |
| P21/m (No. 11) | monoclinic | — | — | — | 5.40 |
| P21/m (No. 11) | monoclinic | — | — | — | 5.47 |
Applications
Where TlIn5S7 is used.
Frequently Asked Questions
Common questions about TlIn5S7, answered from cross-validated data.
What is TlIn5S7?
TlIn5S7 is a stable, semiconducting ternary sulfide material used in materials science research.
What is TlIn5S7 used for?
What is the band gap of TlIn5S7?
Is TlIn5S7 a metal, semiconductor, or insulator?
Is TlIn5S7 thermodynamically stable?
What is the crystal structure of TlIn5S7?
What is the density of TlIn5S7?
How many polymorphs of TlIn5S7 are known?
What elements does TlIn5S7 contain?
Where does the data for TlIn5S7 come from?
How It Compares
As a thermodynamically stable compound, TlIn5S7 serves as a benchmark for stability within the thallium-indium-sulfur ternary system. It occupies a distinct structural niche, offering a reliable reference point for researchers investigating the diverse phase space of metal-rich chalcogenides.
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)
- 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.
Analyze TlIn5S7 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →