AsKLi2
AsKLi2 is a stable, semiconducting ternary compound composed of arsenic, potassium, and lithium.
About AsKLi2
AsKLi2 is a ternary arsenide compound that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement within its chemical system.
The material is characterized by significant structural diversity, with numerous reported configurations across multiple databases. This structural richness makes it a subject of interest for researchers investigating the fundamental properties of alkali-metal pnictides.
Key Properties
Cross-validated computational properties for AsKLi2, 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 AsKLi2, 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. |
|---|---|---|---|---|---|
| Pmmn (No. 59) | orthorhombic | 0.69 | 0.0000 | -2.987 | 2.29 |
| — | — | — | — | — | 2.14 |
| — | — | — | — | — | 2.14 |
| — | — | — | — | — | 2.16 |
| — | — | — | — | — | — |
| — | — | — | — | — | 2.04 |
| — | — | — | — | — | 2.04 |
| — | — | — | — | — | 2.04 |
| — | — | — | — | — | — |
| — | — | — | — | — | — |
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Frequently Asked Questions
Common questions about AsKLi2, answered from cross-validated data.
What is AsKLi2?
AsKLi2 is a stable, semiconducting ternary compound composed of arsenic, potassium, and lithium.
What is the band gap of AsKLi2?
Is AsKLi2 a metal, semiconductor, or insulator?
Is AsKLi2 thermodynamically stable?
What is the crystal structure of AsKLi2?
What is the density of AsKLi2?
How many polymorphs of AsKLi2 are known?
What elements does AsKLi2 contain?
Where does the data for AsKLi2 come from?
How It Compares
AsKLi2 stands as a distinct and stable representative of its chemical class, serving as a foundational example of how lithium and potassium can combine with arsenic to form ordered, semiconducting crystalline structures.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- alexandria — Data from alexandria.
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