KLiSe
KLiSe is a stable, semiconducting ternary compound containing potassium, lithium, and selenium.
About KLiSe
KLiSe is a ternary compound composed of potassium, lithium, and selenium. As a thermodynamically stable material located on the convex hull, it represents a robust structural configuration within its chemical system. Its electronic character as a semiconductor makes it an intriguing candidate for specialized solid-state research. The existence of multiple reported structures across various databases highlights its structural versatility and the interest it garners in fundamental materials studies.
Key Properties
Cross-validated computational properties for KLiSe, aggregated across 5 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 KLiSe. 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 KLiSe, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 2.82 | 0.0000 | -1.335 | — |
| — | — | 2.79 | 0.0000 | -1.226 | — |
| P4/nmm (No. 129) | tetragonal | 2.52 | 0.0000 | -3.542 | 2.84 |
| — | — | 2.71 | 0.0472 | -1.179 | — |
| — | — | 2.99 | 0.0495 | -1.176 | — |
| — | — | 2.67 | 0.1408 | -1.085 | — |
| — | — | 2.64 | 0.2469 | -0.979 | — |
| — | — | 2.64 | 0.2478 | -0.978 | — |
| — | — | 3.08 | 0.2503 | -0.975 | — |
| — | — | 2.15 | 0.2734 | -0.952 | — |
| — | — | 1.87 | 0.6611 | -0.565 | — |
| P4/nmm (No. 129) | tetragonal | — | — | — | 2.81 |
Frequently Asked Questions
Common questions about KLiSe, answered from cross-validated data.
What is KLiSe?
KLiSe is a stable, semiconducting ternary compound containing potassium, lithium, and selenium.
What is the band gap of KLiSe?
Is KLiSe a metal, semiconductor, or insulator?
Is KLiSe thermodynamically stable?
What is the crystal structure of KLiSe?
How many polymorphs of KLiSe are known?
What elements does KLiSe contain?
Where does the data for KLiSe come from?
How It Compares
As a distinct ternary phase, KLiSe serves as a foundational example of alkali metal chalcogenide chemistry, providing a stable platform for investigating the interplay between large potassium cations and smaller lithium ions within a selenium framework.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
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