KCr5S8
KCr5S8 is a stable semiconducting ternary sulfide compound composed of potassium, chromium, and sulfur.
About KCr5S8
KCr5S8 is a complex ternary sulfide characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust crystalline arrangement within the chromium-potassium-sulfur system.
The material is of significant interest to researchers investigating the interplay between transition metal d-orbitals and chalcogenide frameworks. Its stability and structural diversity make it a compelling subject for studies into electronic transport and magnetic behavior in ternary sulfides.
Key Properties
Cross-validated computational properties for KCr5S8, 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 KCr5S8. 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 KCr5S8, 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. |
|---|---|---|---|---|---|
| — | — | 0.42 | 0.0000 | -0.959 | — |
| C2/m (No. 12) | monoclinic | 0.24 | 0.0000 | -6.980 | 3.50 |
| C2/m (No. 12) | monoclinic | 0.17 | 0.0000 | -0.897 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 3.62 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.48 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.49 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.51 |
Applications
Where KCr5S8 is used.
Frequently Asked Questions
Common questions about KCr5S8, answered from cross-validated data.
What is KCr5S8?
KCr5S8 is a stable semiconducting ternary sulfide compound composed of potassium, chromium, and sulfur.
What is KCr5S8 used for?
What is the band gap of KCr5S8?
Is KCr5S8 a metal, semiconductor, or insulator?
Is KCr5S8 thermodynamically stable?
What is the crystal structure of KCr5S8?
What is the density of KCr5S8?
How many polymorphs of KCr5S8 are known?
What elements does KCr5S8 contain?
Where does the data for KCr5S8 come from?
How It Compares
As a thermodynamically stable ternary sulfide, KCr5S8 serves as a foundational reference point for exploring the chromium-sulfur structural landscape, providing a benchmark for stability and electronic behavior in complex chalcogenide systems.
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)
- 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.
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