KLiMnS2
KLiMnS2 is a thermodynamically stable semiconducting quaternary sulfide compound composed of potassium, lithium, manganese, and sulfur.
About KLiMnS2
KLiMnS2 is a quaternary sulfide compound characterized by its semiconducting electronic nature. As a material that resides on the convex hull, it exhibits notable thermodynamic stability, making it a significant subject for structural analysis and material synthesis research. Its unique composition of potassium, lithium, manganese, and sulfur allows for complex coordination environments that are of interest in solid-state chemistry. The compound is recognized for its structural diversity, with multiple reported configurations documented across various databases. This stability and electronic profile position it as a candidate for further investigation in the development of functional inorganic materials. Its role is primarily centered on fundamental material exploration, where its specific atomic arrangement provides insights into the behavior of complex chalcogenides.
Key Properties
Cross-validated computational properties for KLiMnS2, 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 KLiMnS2. 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 KLiMnS2, 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. |
|---|---|---|---|---|---|
| I-4m2 (No. 119) | tetragonal | 0.55 | 0.0000 | -5.326 | 2.50 |
| I-4m2 (No. 119) | tetragonal | 0.44 | 0.0000 | -1.124 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 2.45 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 2.50 |
Applications
Where KLiMnS2 is used.
Frequently Asked Questions
Common questions about KLiMnS2, answered from cross-validated data.
What is KLiMnS2?
KLiMnS2 is a thermodynamically stable semiconducting quaternary sulfide compound composed of potassium, lithium, manganese, and sulfur.
What is KLiMnS2 used for?
What is the band gap of KLiMnS2?
Is KLiMnS2 a metal, semiconductor, or insulator?
Is KLiMnS2 thermodynamically stable?
What is the crystal structure of KLiMnS2?
What is the density of KLiMnS2?
How many polymorphs of KLiMnS2 are known?
What elements does KLiMnS2 contain?
Where does the data for KLiMnS2 come from?
How It Compares
As a quaternary sulfide, KLiMnS2 represents a distinct structural architecture within the broader landscape of complex chalcogenide materials. While it lacks direct structural analogs in this specific grouping, its position on the convex hull distinguishes it as a robust and well-defined phase compared to more metastable or disordered sulfide compositions.
Data sources & attribution
- 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)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (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)
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