CrAgS2
CrAgS2 is a semiconducting ternary sulfide compound that is considered a promising candidate for experimental synthesis.
About CrAgS2
CrAgS2 is a ternary sulfide compound composed of silver, chromium, and sulfur. As a semiconducting material, it exhibits electronic properties that make it a subject of interest for researchers investigating new functional sulfides. Its composition suggests a complex crystal chemistry that allows for diverse structural arrangements.
This compound is considered to be near the thermodynamic hull, indicating that it is likely synthesizable under appropriate experimental conditions. With numerous reported structures across major materials databases, it represents a well-documented candidate for further exploration in solid-state chemistry and materials science.
Key Properties
Cross-validated computational properties for CrAgS2, 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 CrAgS2. 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 CrAgS2, 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. |
|---|---|---|---|---|---|
| Cm (No. 8) | monoclinic | 0.96 | 0.0017 | -5.920 | 5.06 |
| Pm (No. 6) | monoclinic | 0.93 | 0.0026 | -5.919 | 5.06 |
| Pc (No. 7) | monoclinic | 1.07 | 0.0040 | -5.918 | 5.08 |
| Cc (No. 9) | monoclinic | 1.04 | 0.0041 | -5.918 | 5.08 |
| R3m (No. 160) | trigonal | 0.61 | 0.0049 | -5.917 | 5.08 |
| R3m (No. 160) | trigonal | 0.73 | 0.0088 | -0.526 | — |
| — | — | 0.79 | 0.0274 | -0.614 | — |
| — | — | 0.48 | 0.0660 | -0.575 | — |
| R3m (No. 160) | trigonal | 0.00 | 0.1088 | -0.426 | — |
| R3m (No. 160) | trigonal | 0.00 | 0.1133 | -0.422 | — |
| R3m (No. 160) | trigonal | 0.00 | 0.1326 | -5.789 | 5.19 |
| — | — | 0.00 | 0.1729 | -0.468 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting CrAgS2.
Applications
Where CrAgS2 is used.
Frequently Asked Questions
Common questions about CrAgS2, answered from cross-validated data.
What is CrAgS2?
CrAgS2 is a semiconducting ternary sulfide compound that is considered a promising candidate for experimental synthesis.
What is CrAgS2 used for?
What is the band gap of CrAgS2?
Is CrAgS2 a metal, semiconductor, or insulator?
Is CrAgS2 thermodynamically stable?
What is the crystal structure of CrAgS2?
What is the density of CrAgS2?
How many polymorphs of CrAgS2 are known?
How is CrAgS2 synthesized?
What elements does CrAgS2 contain?
Where does the data for CrAgS2 come from?
How It Compares
As a ternary sulfide, CrAgS2 occupies a distinct niche in materials research, serving as a representative example of how transition metals and noble metals can be combined with chalcogens to create semiconducting architectures. Its near-hull stability positions it as a viable target for experimental synthesis compared to more unstable theoretical phases.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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