TlBiS2
TlBiS2 is a stable, semiconducting ternary chalcogenide used in materials science research.
About TlBiS2
TlBiS2 is a semiconducting compound composed of thallium, bismuth, and sulfur. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that is well-documented in materials databases with numerous reported structures.
This material is of significant interest to researchers investigating complex chalcogenides. Its electronic character and stable nature make it a subject of study for potential applications in optoelectronics and thermoelectric energy conversion.
Key Properties
Cross-validated computational properties for TlBiS2, 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.
Reported Structures
Lowest-energy structures reported for TlBiS2, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.49 | 0.0000 | -4.296 | 7.27 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.1202 | -4.176 | 7.27 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.2064 | -4.090 | 7.61 |
| Cmmm (No. 65) | orthorhombic | 0.00 | 1.3656 | -3.143 | 0.50 |
| R-3m (No. 166) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| I41/amd (No. 141) | Tetragonal | — | — | — | 7.27 |
| I41/amd (No. 141) | Tetragonal | — | — | — | 7.48 |
| I41/amd (No. 141) | Tetragonal | — | — | — | 7.43 |
| R-3m (No. 166) | Trigonal | — | — | — | 7.33 |
| R-3m (No. 166) | Trigonal | — | — | — | 7.27 |
| R-3m (No. 166) | Trigonal | — | — | — | 7.13 |
Applications
Where TlBiS2 is used.
Frequently Asked Questions
Common questions about TlBiS2, answered from cross-validated data.
What is TlBiS2?
TlBiS2 is a stable, semiconducting ternary chalcogenide used in materials science research.
What is TlBiS2 used for?
What is the band gap of TlBiS2?
Is TlBiS2 a metal, semiconductor, or insulator?
Is TlBiS2 thermodynamically stable?
What is the crystal structure of TlBiS2?
What is the density of TlBiS2?
How many polymorphs of TlBiS2 are known?
What elements does TlBiS2 contain?
Where does the data for TlBiS2 come from?
How It Compares
As a distinct chalcogenide, TlBiS2 serves as a foundational example of stable ternary systems. It plays a critical role in the broader landscape of semiconducting materials, offering a well-defined structural profile that helps researchers understand the stability and electronic behavior of similar bismuth-based compounds.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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