Ag4C8H16N12S8
This complex is a coordination compound featuring silver ions coordinated with sulfur-containing organic ligands. It is primarily studied in the context of coordination chemistry and supramolecular structural research.
AgCHNS
Overview
Key Properties
Cross-validated computational properties for Ag4C8H16N12S8, 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.
2.90 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.
0.069 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.
Metastable
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ag4C8H16N12S8, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 2.90 | 0.0690 | -5.945 | 2.35 |
| P21/c (No. 14) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.65 |
Uses
Applications
Where Ag4C8H16N12S8 is used.
Coordination chemistry researchSupramolecular chemistry studies
Reference
Frequently Asked Questions
Common questions about Ag4C8H16N12S8, answered from cross-validated data.
What is Ag4C8H16N12S8?
This complex is a coordination compound featuring silver ions coordinated with sulfur-containing organic ligands. It is primarily studied in the context of coordination chemistry and supramolecular structural research.
More questions
What is Ag4C8H16N12S8 used for?
Ag4C8H16N12S8 is used in coordination chemistry research and supramolecular chemistry studies.
What is the band gap of Ag4C8H16N12S8?
Ag4C8H16N12S8 has a DFT-computed band gap of 2.90 eV across 3 reported structures.
Is Ag4C8H16N12S8 a metal, semiconductor, or insulator?
With a band gap up to 2.90 eV it is a semiconductor.
Is Ag4C8H16N12S8 thermodynamically stable?
Ag4C8H16N12S8 has a lowest energy above hull of 0.069 eV/atom (metastable).
What is the crystal structure of Ag4C8H16N12S8?
The lowest-energy reported polymorph of Ag4C8H16N12S8 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of Ag4C8H16N12S8?
The computed density of the ground-state structure of Ag4C8H16N12S8 is 2.35 g/cm³.
How many polymorphs of Ag4C8H16N12S8 are known?
3 structures of Ag4C8H16N12S8 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Ag4C8H16N12S8 contain?
Ag4C8H16N12S8 contains Ag, C, H, N, and S (5 elements).
Where does the data for Ag4C8H16N12S8 come from?
Ag4C8H16N12S8 data is cross-referenced from materials_project, aflow, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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