RbTlS2
RbTlS2 is a thermodynamically stable semiconducting compound composed of rubidium, thallium, and sulfur.
About RbTlS2
RbTlS2 is a ternary chalcogenide compound that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement within its chemical system.
This material is of interest to researchers investigating the interplay between heavy metal cations and chalcogen anions. Its stability and electronic profile make it a subject of study for potential applications in optoelectronics and specialized semiconductor technologies.
Key Properties
Cross-validated computational properties for RbTlS2, 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 RbTlS2. 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 RbTlS2, 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/c (No. 15) | monoclinic | 1.61 | 0.0000 | -3.786 | 4.66 |
| — | — | 1.31 | 0.0000 | -0.783 | — |
| I4/mcm (No. 140) | tetragonal | 1.36 | 0.0292 | -0.707 | — |
| — | — | 1.62 | 0.0335 | -0.750 | — |
| — | — | 1.01 | 0.1111 | -0.672 | — |
| — | — | 0.00 | 0.5243 | -0.259 | — |
| Cm (No. 8) | monoclinic | — | — | — | 3.60 |
| Cm (No. 8) | monoclinic | — | — | — | 3.91 |
| Cm (No. 8) | monoclinic | — | — | — | 3.21 |
Applications
Where RbTlS2 is used.
Frequently Asked Questions
Common questions about RbTlS2, answered from cross-validated data.
What is RbTlS2?
RbTlS2 is a thermodynamically stable semiconducting compound composed of rubidium, thallium, and sulfur.
What is RbTlS2 used for?
What is the band gap of RbTlS2?
Is RbTlS2 a metal, semiconductor, or insulator?
Is RbTlS2 thermodynamically stable?
What is the crystal structure of RbTlS2?
What is the density of RbTlS2?
How many polymorphs of RbTlS2 are known?
What elements does RbTlS2 contain?
Where does the data for RbTlS2 come from?
How It Compares
As a stable ternary chalcogenide, RbTlS2 serves as a foundational example of this material class, providing a benchmark for structural and electronic properties in systems containing rubidium and thallium.
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.
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