AgC3ClH8O4S2
AgC3ClH8O4S2 is a metastable, insulating silver-based coordination compound used primarily in foundational materials science research.
About AgC3ClH8O4S2
AgC3ClH8O4S2 is a complex inorganic-organic hybrid material characterized by its wide-band-gap insulating electronic nature. Its atomic arrangement features a silver center coordinated within a sulfur and oxygen-rich environment, typical of specialized coordination compounds designed for specific chemical reactivity.
Due to its position above the thermodynamic hull, this compound is considered metastable, suggesting it requires precise synthetic conditions for stabilization. Its structural complexity is evidenced by multiple reported configurations, highlighting its role as a subject of interest in fundamental materials research.
Key Properties
Cross-validated computational properties for AgC3ClH8O4S2, 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 AgC3ClH8O4S2. 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 AgC3ClH8O4S2, 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. |
|---|---|---|---|---|---|
| Pca21 (No. 29) | orthorhombic | 3.46 | 0.5889 | -4.953 | 2.20 |
| P21/c (No. 14) | monoclinic | 3.39 | 0.5895 | -4.953 | 2.22 |
| — | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.60 |
| No. 0 | unknown | — | — | — | 0.60 |
Applications
Where AgC3ClH8O4S2 is used.
Frequently Asked Questions
Common questions about AgC3ClH8O4S2, answered from cross-validated data.
What is AgC3ClH8O4S2?
AgC3ClH8O4S2 is a metastable, insulating silver-based coordination compound used primarily in foundational materials science research.
What is AgC3ClH8O4S2 used for?
What is the band gap of AgC3ClH8O4S2?
Is AgC3ClH8O4S2 a metal, semiconductor, or insulator?
Is AgC3ClH8O4S2 thermodynamically stable?
What is the crystal structure of AgC3ClH8O4S2?
What is the density of AgC3ClH8O4S2?
How many polymorphs of AgC3ClH8O4S2 are known?
What elements does AgC3ClH8O4S2 contain?
Where does the data for AgC3ClH8O4S2 come from?
How It Compares
As a unique coordination complex with no direct structural siblings currently categorized in this dataset, AgC3ClH8O4S2 represents a distinct point in chemical space, serving as an example of the challenges inherent in synthesizing silver-based sulfur-containing insulators.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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