K1Se2Tl1
K1Se2Tl1 is a stable, semiconducting ternary compound containing potassium, selenium, and thallium.
About K1Se2Tl1
K1Se2Tl1 is a complex ternary chalcogenide that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that is well-suited for systematic investigation in solid-state chemistry.
The compound is characterized by a diverse structural landscape, with numerous reported configurations across crystallographic databases. This structural flexibility makes it a compelling candidate for researchers exploring the intersection of alkali, post-transition metal, and chalcogen chemistry.
Key Properties
Cross-validated computational properties for K1Se2Tl1, aggregated across 2 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 K1Se2Tl1, 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 | 1.36 | 0.0000 | -3.496 | 5.65 |
| P4/mmm (No. 123) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
| Amm2 (No. 38) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
Applications
Where K1Se2Tl1 is used.
Frequently Asked Questions
Common questions about K1Se2Tl1, answered from cross-validated data.
What is K1Se2Tl1?
K1Se2Tl1 is a stable, semiconducting ternary compound containing potassium, selenium, and thallium.
What is K1Se2Tl1 used for?
What is the band gap of K1Se2Tl1?
Is K1Se2Tl1 a metal, semiconductor, or insulator?
Is K1Se2Tl1 thermodynamically stable?
What is the crystal structure of K1Se2Tl1?
What is the density of K1Se2Tl1?
How many polymorphs of K1Se2Tl1 are known?
What elements does K1Se2Tl1 contain?
Where does the data for K1Se2Tl1 come from?
How It Compares
As a unique ternary phase, K1Se2Tl1 serves as a foundational example of stability within its chemical space. While it does not share its specific stoichiometry with common siblings, its presence on the convex hull highlights its significance as a baseline material for studying the electronic properties of complex thallium-based selenides.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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