KCrS2
Potassium chromium disulfide is a layered ternary sulfide material characterized by its distinct crystalline structure. It is primarily utilized in materials science research as a model system for studying low-dimensional magnetism and electronic transport properties.
CrKS
Overview
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.
1.16 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
15
3 databases, 10 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 1.16 | 0.0000 | -5.946 | 3.15 |
| Pmmn (No. 59) | orthorhombic | 0.00 | 0.0000 | -6.407 | 2.88 |
| P2/m (No. 10) | monoclinic | 0.00 | 0.0238 | -6.383 | 2.88 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0653 | -6.341 | 2.84 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0795 | -6.327 | 3.40 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0904 | -6.316 | 3.29 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.1174 | -6.289 | 2.81 |
| I-42d (No. 122) | tetragonal | 0.00 | 0.2320 | -6.175 | 3.09 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.2443 | -6.163 | 2.87 |
| P-1 (No. 2) | triclinic | 0.00 | 0.2748 | -6.132 | 2.62 |
| Pca21 (No. 29) | orthorhombic | 0.00 | 0.2810 | -6.126 | 3.20 |
| R-3m (No. 166) | — | — | — | — | — |
Uses
Applications
Where KCrS2 is used.
Solid-state physics researchMagnetic material studiesElectrochemical intercalation research
Reference
Frequently Asked Questions
Common questions about KCrS2, answered from cross-validated data.
What is KCrS2?
Potassium chromium disulfide is a layered ternary sulfide material characterized by its distinct crystalline structure. It is primarily utilized in materials science research as a model system for studying low-dimensional magnetism and electronic transport properties.
More questions
What is KCrS2 used for?
KCrS2 is used in solid-state physics research, magnetic material studies, and electrochemical intercalation research.
What is the band gap of KCrS2?
KCrS2 has a DFT-computed band gap of 1.16 eV across 15 reported structures.
Is KCrS2 a metal, semiconductor, or insulator?
With a band gap up to 1.16 eV it is a semiconductor.
Is KCrS2 thermodynamically stable?
Yes — KCrS2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of KCrS2?
The lowest-energy reported polymorph of KCrS2 is trigonal symmetry, space group R-3m (No. 166).
What is the density of KCrS2?
The computed density of the ground-state structure of KCrS2 is 3.15 g/cm³.
How many polymorphs of KCrS2 are known?
15 structures of KCrS2 are reported across 3 databases, spanning 10 distinct space groups.
What elements does KCrS2 contain?
KCrS2 contains Cr, K, and S (3 elements).
Where does the data for KCrS2 come from?
KCrS2 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
Analyze KCrS2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →