TlSe
thallium(I,III) selenide · thallium monoselenide
TlSe is a stable, semiconducting binary compound formed from thallium and selenium.
About thallium(I,III) selenide
TlSe is a distinct semiconducting compound composed of thallium and selenium. It is recognized for its thermodynamic stability, sitting securely on the convex hull, which underscores its robust structural integrity under standard conditions. The material has been extensively characterized across multiple databases, reflecting its significance in fundamental materials research. Its electronic behavior makes it a subject of interest for those studying the intersection of heavy metal chalcogenides and semiconductor physics.
Key Properties
Cross-validated computational properties for thallium(I,III) selenide, 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 TlSe, 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. |
|---|---|---|---|---|---|
| I4/mcm (No. 140) | tetragonal | 0.20 | 0.0000 | -34.119 | 8.00 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.1962 | -33.922 | 8.90 |
| P1 (No. 1) | Triclinic | — | — | — | 7.87 |
| P1 (No. 1) | Triclinic | — | — | — | 6.80 |
| P1 (No. 1) | Triclinic | — | — | — | 7.06 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.61 |
| P-1 (No. 2) | Triclinic | — | — | — | 7.02 |
| P-1 (No. 2) | Triclinic | — | — | — | 7.73 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 6.26 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 5.54 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 5.58 |
| Cm (No. 8) | Monoclinic | — | — | — | 8.06 |
Applications
Where thallium(I,III) selenide is used.
Frequently Asked Questions
Common questions about thallium(I,III) selenide, answered from cross-validated data.
What is TlSe?
TlSe is a stable, semiconducting binary compound formed from thallium and selenium.
What is TlSe used for?
What is the band gap of TlSe?
Is TlSe a metal, semiconductor, or insulator?
Is TlSe thermodynamically stable?
What is the crystal structure of TlSe?
What is the density of TlSe?
How many polymorphs of TlSe are known?
What elements does TlSe contain?
Where does the data for TlSe come from?
How It Compares
As a standalone representative of its specific thallium-selenium stoichiometry, TlSe serves as a critical benchmark for understanding the phase stability and electronic trends within binary thallium chalcogenide systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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