Ag3AsS3
Proustite · Ruby silver ore, Light ruby silver
Ag3AsS3 is a stable semiconducting sulfosalt mineral historically valued as a source of silver.
About Proustite
Ag3AsS3 is a naturally occurring sulfosalt mineral that functions as a semiconductor. Its thermodynamic stability on the convex hull confirms its robust nature as a crystalline phase, supported by extensive structural characterization across multiple databases.
This compound is primarily recognized for its role in mineralogy and its historical importance in the extraction of silver. Due to its semiconducting electronic character, it remains a subject of interest in studies concerning the optical and structural properties of complex chalcogenides.
Key Properties
Cross-validated computational properties for Proustite, aggregated across 5 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 Ag3AsS3. 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 Ag3AsS3, 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. |
|---|---|---|---|---|---|
| — | — | 1.73 | 0.0000 | -0.232 | — |
| C2/c (No. 15) | monoclinic | 1.63 | 0.0000 | -14.857 | 5.39 |
| R3c (No. 161) | trigonal | 1.08 | 0.0000 | -0.133 | — |
| R3c (No. 161) | trigonal | 1.06 | 0.0000 | -0.133 | — |
| R3c (No. 161) | trigonal | 1.18 | 0.0033 | -14.853 | 5.42 |
| — | — | 1.26 | 0.0041 | -0.228 | — |
| — | — | 1.56 | 0.0108 | -0.221 | — |
| R3c (No. 161) | trigonal | 1.60 | 0.0209 | -14.836 | 4.82 |
| Cc (No. 9) | monoclinic | 1.11 | 0.1810 | -14.676 | 4.82 |
| C2/c (No. 15) | monoclinic | — | — | — | 5.35 |
| R3c (No. 161) | trigonal | — | — | — | 5.59 |
| R3c (No. 161) | trigonal | — | — | — | 5.71 |
Applications
Where Proustite is used.
Frequently Asked Questions
Common questions about Proustite, answered from cross-validated data.
What is Ag3AsS3?
Ag3AsS3 is a stable semiconducting sulfosalt mineral historically valued as a source of silver.
What is Ag3AsS3 used for?
What is the band gap of Ag3AsS3?
Is Ag3AsS3 a metal, semiconductor, or insulator?
Is Ag3AsS3 thermodynamically stable?
What is the crystal structure of Ag3AsS3?
How many polymorphs of Ag3AsS3 are known?
What elements does Ag3AsS3 contain?
Where does the data for Ag3AsS3 come from?
How It Compares
As a naturally occurring sulfosalt, Ag3AsS3 represents a well-defined crystalline phase that serves as a benchmark for stability within the broader family of silver-bearing arsenic sulfides.
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)
- 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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