Ag3SbS3
pyrargyrite · ruby silver ore
Ag3SbS3 is a stable, semiconducting sulfosalt mineral primarily recognized as a significant source of silver.
About pyrargyrite
Ag3SbS3 is a naturally occurring sulfosalt mineral that exhibits semiconducting electronic properties. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration of silver, antimony, and sulfur atoms that has been extensively documented across numerous structural studies.
Its significance lies in its unique crystal chemistry and its historical status as a primary silver-bearing ore. Beyond its geological occurrence, the compound serves as a model system for investigating complex ternary chalcogenides, providing insights into the behavior of semiconducting materials with high structural diversity.
Key Properties
Cross-validated computational properties for pyrargyrite, 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 Ag3SbS3. 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 Ag3SbS3, 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. |
|---|---|---|---|---|---|
| — | — | 1.52 | 0.0000 | -0.267 | — |
| P21/c (No. 14) | monoclinic | 1.51 | 0.0000 | -16.475 | 5.80 |
| R3c (No. 161) | trigonal | 0.96 | 0.0016 | -0.177 | — |
| — | — | 1.43 | 0.0031 | -0.264 | — |
| — | — | 1.06 | 0.0034 | -0.264 | — |
| — | — | 1.21 | 0.0070 | -0.260 | — |
| R3c (No. 161) | trigonal | 0.95 | 0.0088 | -16.466 | 5.64 |
| R3c (No. 161) | trigonal | 0.83 | 0.0088 | -0.170 | — |
| R3c (No. 161) | trigonal | 1.82 | 0.0293 | -16.446 | 4.90 |
| Cc (No. 9) | monoclinic | 0.00 | 0.2812 | -16.194 | 5.19 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.59 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.98 |
Applications
Where pyrargyrite is used.
Frequently Asked Questions
Common questions about pyrargyrite, answered from cross-validated data.
What is Ag3SbS3?
Ag3SbS3 is a stable, semiconducting sulfosalt mineral primarily recognized as a significant source of silver.
What is Ag3SbS3 used for?
What is the band gap of Ag3SbS3?
Is Ag3SbS3 a metal, semiconductor, or insulator?
Is Ag3SbS3 thermodynamically stable?
What is the crystal structure of Ag3SbS3?
How many polymorphs of Ag3SbS3 are known?
What elements does Ag3SbS3 contain?
Where does the data for Ag3SbS3 come from?
How It Compares
As a well-defined and thermodynamically stable compound, Ag3SbS3 serves as a foundational reference point for the study of silver-antimony-sulfur systems, representing a highly ordered arrangement that defines the baseline for stability within its chemical family.
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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