KSbS2
KSbS2 is a thermodynamically stable semiconducting compound consisting of potassium, antimony, and sulfur.
About KSbS2
KSbS2 is a ternary sulfide compound composed of potassium, antimony, and sulfur. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that is well-supported by structural data across multiple databases. Its electronic character identifies it as a semiconductor, making it a subject of interest for researchers investigating functional chalcogenide materials. The compound's stability and distinct elemental composition provide a foundation for exploring its behavior in various solid-state applications. Its ability to maintain structural integrity suggests potential utility in fields requiring reliable semiconducting materials that can withstand rigorous synthesis and processing conditions.
Key Properties
Cross-validated computational properties for KSbS2, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of KSbS2. 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 KSbS2, 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. |
|---|---|---|---|---|---|
| — | — | 1.76 | 0.0000 | -0.891 | — |
| C2/c (No. 15) | monoclinic | 1.62 | 0.0000 | -12.801 | 3.13 |
| C2/c (No. 15) | monoclinic | 1.43 | 0.0000 | -0.843 | — |
| — | — | 1.75 | 0.0184 | -0.873 | — |
| — | — | 1.90 | 0.0215 | -0.869 | — |
| — | — | 1.75 | 0.0532 | -0.838 | — |
| — | — | 0.00 | 0.0566 | -0.834 | — |
| — | — | 1.63 | 0.0582 | -0.833 | — |
| — | — | 1.63 | 0.2044 | -0.687 | — |
| — | — | 0.00 | 0.4746 | -0.416 | — |
| C2/c (No. 15) | monoclinic | — | — | — | 3.00 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.09 |
Applications
Where KSbS2 is used.
Frequently Asked Questions
Common questions about KSbS2, answered from cross-validated data.
What is KSbS2?
KSbS2 is a thermodynamically stable semiconducting compound consisting of potassium, antimony, and sulfur.
What is KSbS2 used for?
What is the band gap of KSbS2?
Is KSbS2 a metal, semiconductor, or insulator?
Is KSbS2 thermodynamically stable?
What is the crystal structure of KSbS2?
What is the density of KSbS2?
How many polymorphs of KSbS2 are known?
What elements does KSbS2 contain?
Where does the data for KSbS2 come from?
How It Compares
As a stable ternary sulfide, KSbS2 serves as a representative example of the complex structural landscape found in alkali metal-antimony-sulfur systems. It occupies a significant position within this chemical space, demonstrating the thermodynamic favorability that characterizes well-defined semiconducting chalcogenides.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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