AgAsS2
smithite · silver arsenic sulfide
AgAsS2 is a semiconducting silver arsenic sulfide mineral that is considered thermodynamically stable enough for synthesis and laboratory investigation.
About smithite
AgAsS2 is a semiconducting ternary sulfide that bridges the chemistry of silver and arsenic. Its electronic character suggests potential utility in specialized optoelectronic devices where specific semiconducting properties are required for signal processing or light detection.
Because it exists near the thermodynamic hull, this compound is considered a viable candidate for synthesis and experimental characterization. Its structural diversity, evidenced by multiple reported configurations, highlights its complex bonding environment and potential for polymorphic behavior.
Key Properties
Cross-validated computational properties for smithite, aggregated across 6 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 AgAsS2. 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 AgAsS2, 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. |
|---|---|---|---|---|---|
| — | — | 1.71 | 0.0000 | -0.268 | — |
| R-3 (No. 148) | trigonal | 1.25 | 0.0000 | -0.158 | — |
| — | — | 1.56 | 0.0009 | -0.268 | — |
| R-3 (No. 148) | trigonal | 1.50 | 0.0011 | -13.190 | 4.45 |
| — | — | 1.46 | 0.0091 | -0.259 | — |
| C2/c (No. 15) | monoclinic | 1.52 | 0.0101 | -13.181 | 4.68 |
| — | — | 0.54 | 0.0285 | -0.240 | — |
| P4mm (No. 99) | tetragonal | 0.07 | 0.0293 | -0.129 | — |
| — | — | 0.37 | 0.0870 | -0.181 | — |
| C2/c (No. 15) | monoclinic | — | — | — | — |
| C2/c (No. 15) | monoclinic | — | — | — | 4.93 |
| R-3 (No. 148) | trigonal | — | — | — | 4.45 |
Synthesis Routes
Literature-extracted synthesis procedures targeting AgAsS2.
Applications
Where smithite is used.
Frequently Asked Questions
Common questions about smithite, answered from cross-validated data.
What is AgAsS2?
AgAsS2 is a semiconducting silver arsenic sulfide mineral that is considered thermodynamically stable enough for synthesis and laboratory investigation.
What is AgAsS2 used for?
What is the band gap of AgAsS2?
Is AgAsS2 a metal, semiconductor, or insulator?
Is AgAsS2 thermodynamically stable?
What is the crystal structure of AgAsS2?
What is the density of AgAsS2?
How many polymorphs of AgAsS2 are known?
How is AgAsS2 synthesized?
What elements does AgAsS2 contain?
Where does the data for AgAsS2 come from?
How It Compares
As a singular entry in this context, AgAsS2 represents a distinct class of silver-based sulfosalts. It serves as a primary reference point for understanding how silver and arsenic integrate within a sulfide lattice to produce stable, semiconducting architectures.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
- 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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