KCrS2
KCrS2 is a thermodynamically stable semiconducting ternary sulfide used in materials science research.
About KCrS2
KCrS2 is a ternary sulfide compound characterized by its stable semiconducting nature. As a material residing on the convex hull, it exhibits significant thermodynamic robustness, making it a reliable candidate for fundamental studies in solid-state chemistry and electronic material design. The compound has been extensively documented across multiple structural databases, reflecting its well-defined crystalline identity. Its electronic properties suggest potential utility in specialized semiconductor applications where stable, sulfur-based frameworks are required for performance. By leveraging its unique structural configuration, researchers continue to investigate its behavior under varying physical conditions to unlock new functional capabilities.
Key Properties
Cross-validated computational properties for KCrS2, 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 KCrS2. 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 KCrS2, 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. |
|---|---|---|---|---|---|
| — | — | 1.25 | 0.0000 | -1.073 | — |
| R-3m (No. 166) | trigonal | 1.15 | 0.0000 | -1.066 | — |
| R-3m (No. 166) | trigonal | 1.04 | 0.0000 | -5.946 | 3.15 |
| — | — | 0.00 | 0.0534 | -1.019 | — |
| R-3m (No. 166) | trigonal | — | — | — | 3.22 |
| R-3m (No. 166) | trigonal | — | — | — | 3.14 |
| R-3m (No. 166) | trigonal | — | — | — | 3.17 |
| R-3m (No. 166) | trigonal | — | — | — | 3.12 |
Applications
Where KCrS2 is used.
Frequently Asked Questions
Common questions about KCrS2, answered from cross-validated data.
What is KCrS2?
KCrS2 is a thermodynamically stable semiconducting ternary sulfide used in materials science research.
What is KCrS2 used for?
What is the band gap of KCrS2?
Is KCrS2 a metal, semiconductor, or insulator?
Is KCrS2 thermodynamically stable?
What is the crystal structure of KCrS2?
How many polymorphs of KCrS2 are known?
What elements does KCrS2 contain?
Where does the data for KCrS2 come from?
How It Compares
As a thermodynamically stable member of the ternary sulfide family, KCrS2 serves as a foundational example of how alkali metals and transition metals can form robust, semiconducting frameworks. It provides a benchmark for stability and structural integrity within its class, offering a clear reference point for analyzing the electronic and physical properties of related sulfur-based compounds.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze KCrS2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →