KLaTe2
KLaTe2 is a stable, semiconducting ternary telluride compound containing potassium, lanthanum, and tellurium.
About KLaTe2
KLaTe2 is a ternary telluride compound composed of potassium, lanthanum, and tellurium. As a thermodynamically stable phase located on the convex hull, it represents a well-defined structural arrangement that is of significant interest for fundamental solid-state chemistry studies.
Exhibiting semiconducting electronic character, this material serves as a platform for investigating the interplay between heavy rare-earth elements and chalcogenide frameworks. Its stability and distinct electronic properties make it a valuable subject for researchers exploring new functional inorganic materials.
Key Properties
Cross-validated computational properties for KLaTe2, aggregated across 4 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 KLaTe2. 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 KLaTe2, 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. |
|---|---|---|---|---|---|
| — | — | 1.82 | 0.0000 | -1.497 | — |
| R-3m (No. 166) | trigonal | 1.70 | 0.0000 | -4.788 | 4.57 |
| R-3m (No. 166) | trigonal | 1.58 | 0.0000 | -1.570 | — |
| — | — | 1.03 | 0.2389 | -1.258 | — |
| R-3m (No. 166) | trigonal | — | — | — | 4.69 |
Applications
Where KLaTe2 is used.
Frequently Asked Questions
Common questions about KLaTe2, answered from cross-validated data.
What is KLaTe2?
KLaTe2 is a stable, semiconducting ternary telluride compound containing potassium, lanthanum, and tellurium.
What is KLaTe2 used for?
What is the band gap of KLaTe2?
Is KLaTe2 a metal, semiconductor, or insulator?
Is KLaTe2 thermodynamically stable?
What is the crystal structure of KLaTe2?
What is the density of KLaTe2?
How many polymorphs of KLaTe2 are known?
What elements does KLaTe2 contain?
Where does the data for KLaTe2 come from?
How It Compares
As a stable ternary telluride, KLaTe2 occupies a unique position in the landscape of lanthanum-based chalcogenides. While it stands as a singular entry in this context, it serves as a representative example of how alkali metals and lanthanides can be integrated into stable, semiconducting telluride frameworks.
Data sources & attribution
- 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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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