CrS2
CrS2 is a thermodynamically stable, metallic chromium sulfide compound.
About CrS2
CrS2 is a metallic inorganic compound composed of chromium and sulfur. As a thermodynamically stable phase residing on the convex hull, it represents a robust configuration within the chromium-sulfur chemical space.
Its metallic electronic character distinguishes it from many insulating transition metal dichalcogenides. With a high degree of structural data available across multiple databases, it remains a significant subject for researchers investigating stable metallic sulfides.
Key Properties
Cross-validated computational properties for CrS2, 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 CrS2. 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 CrS2, 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. |
|---|---|---|---|---|---|
| — | — | 0.92 | 0.0000 | -0.855 | — |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0000 | -6.845 | 3.63 |
| — | — | 1.15 | 0.0000 | -0.855 | — |
| — | — | 0.75 | 0.0017 | -0.853 | — |
| — | — | 0.84 | 0.0021 | -0.852 | — |
| — | — | 0.78 | 0.0042 | -0.850 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0078 | -6.837 | 1.90 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0257 | -0.644 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0295 | -6.816 | 3.64 |
| F-43m (No. 216) | cubic | 0.00 | 0.0404 | -0.629 | — |
| F-43m (No. 216) | cubic | 0.00 | 0.0404 | -0.629 | — |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0452 | -0.624 | — |
Applications
Where CrS2 is used.
Frequently Asked Questions
Common questions about CrS2, answered from cross-validated data.
What is CrS2?
CrS2 is a thermodynamically stable, metallic chromium sulfide compound.
What is CrS2 used for?
What is the band gap of CrS2?
Is CrS2 a metal, semiconductor, or insulator?
Is CrS2 thermodynamically stable?
What is the crystal structure of CrS2?
What is the density of CrS2?
How many polymorphs of CrS2 are known?
What elements does CrS2 contain?
Where does the data for CrS2 come from?
How It Compares
As a thermodynamically stable metallic compound, CrS2 occupies a distinct position in the landscape of transition metal sulfides. Unlike many of its semiconducting counterparts in the broader sulfide family, its metallic nature and stability make it a unique candidate for fundamental studies in electronic materials.
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)
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