CuAgS
CuAgS is a semiconducting ternary sulfide compound that is considered a promising candidate for experimental synthesis due to its proximity to the thermodynamic stability hull.
About CuAgS
CuAgS is a ternary sulfide compound composed of copper, silver, and sulfur. As a semiconducting material, it occupies a unique position in solid-state chemistry, characterized by a structural landscape that has been explored across numerous reported configurations.
Its position near the thermodynamic stability hull suggests that this compound is a viable candidate for experimental synthesis and further characterization. The material's electronic properties and structural diversity make it a compelling subject for researchers investigating complex chalcogenide systems.
Key Properties
Cross-validated computational properties for CuAgS, 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 CuAgS. 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 CuAgS, 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. |
|---|---|---|---|---|---|
| — | — | 0.73 | 0.0216 | -0.208 | — |
| — | — | 0.48 | 0.0220 | -0.207 | — |
| Cmcm (No. 63) | orthorhombic | 0.26 | 0.0236 | -13.574 | 5.92 |
| Pnma (No. 62) | orthorhombic | 0.57 | 0.0237 | -13.574 | 6.13 |
| — | — | 0.72 | 0.0276 | -0.202 | — |
| Cmc21 (No. 36) | orthorhombic | 0.64 | 0.0306 | -13.567 | 6.09 |
| Pnma (No. 62) | orthorhombic | 0.62 | 0.0337 | -0.142 | — |
| Pnma (No. 62) | orthorhombic | 0.62 | 0.0340 | -0.141 | — |
| Cmcm (No. 63) | orthorhombic | 0.43 | 0.0374 | -0.138 | — |
| Pnma (No. 62) | orthorhombic | 0.66 | 0.0382 | -0.137 | — |
| Cmcm (No. 63) | orthorhombic | 0.46 | 0.0400 | -0.135 | — |
| Cmcm (No. 63) | orthorhombic | 0.45 | 0.0406 | -0.135 | — |
Applications
Where CuAgS is used.
Frequently Asked Questions
Common questions about CuAgS, answered from cross-validated data.
What is CuAgS?
CuAgS is a semiconducting ternary sulfide compound that is considered a promising candidate for experimental synthesis due to its proximity to the thermodynamic stability hull.
What is CuAgS used for?
What is the band gap of CuAgS?
Is CuAgS a metal, semiconductor, or insulator?
Is CuAgS thermodynamically stable?
What is the crystal structure of CuAgS?
What is the density of CuAgS?
How many polymorphs of CuAgS are known?
What elements does CuAgS contain?
Where does the data for CuAgS come from?
How It Compares
As a distinct ternary sulfide, CuAgS represents a specialized case within the broader family of copper-silver chalcogenides, serving as a foundational example for understanding the interplay between these transition metals and sulfur in a semiconducting framework.
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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