Au2S
Gold(I) sulfide · Aurous sulfide
Gold(I) sulfide is a stable, semiconducting inorganic compound formed from gold and sulfur.
About Gold(I) sulfide
Gold(I) sulfide is a distinct inorganic compound composed of gold and sulfur. As a thermodynamically stable material that resides on the convex hull, it represents a well-defined phase within the gold-sulfur system, characterized by its semiconducting electronic nature.
Its structural complexity is evidenced by its extensive representation across various crystallographic databases, highlighting its significance in materials science research. This stability and electronic profile make it a subject of interest for understanding metal-chalcogenide bonding and potential electronic device integration.
Key Properties
Cross-validated computational properties for Gold(I) sulfide, 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 Au2S. 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 Au2S, 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. |
|---|---|---|---|---|---|
| Pn-3m (No. 224) | cubic | 2.15 | 0.0000 | -0.048 | — |
| — | — | 2.01 | 0.0000 | -0.172 | — |
| Pn-3m (No. 224) | cubic | 1.91 | 0.0000 | -36.520 | 9.64 |
| — | — | 0.66 | 0.0849 | -0.087 | — |
| P1 (No. 1) | triclinic | 0.00 | 0.2377 | 0.190 | — |
| Pmmm (No. 47) | orthorhombic | 0.00 | 0.2745 | 0.227 | — |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.2871 | 0.239 | — |
| — | — | 0.00 | 0.4123 | 0.240 | — |
| — | — | 0.00 | 0.7632 | 0.591 | — |
| P-1 (No. 2) | triclinic | — | — | — | 11.27 |
| P1 (No. 1) | triclinic | — | — | — | 8.18 |
| P1 (No. 1) | triclinic | — | — | — | 14.35 |
Applications
Where Gold(I) sulfide is used.
Frequently Asked Questions
Common questions about Gold(I) sulfide, answered from cross-validated data.
What is Au2S?
Gold(I) sulfide is a stable, semiconducting inorganic compound formed from gold and sulfur.
What is Au2S used for?
What is the band gap of Au2S?
Is Au2S a metal, semiconductor, or insulator?
Is Au2S thermodynamically stable?
What is the crystal structure of Au2S?
How many polymorphs of Au2S are known?
What elements does Au2S contain?
Where does the data for Au2S come from?
How It Compares
As a unique gold-chalcogenide, Gold(I) sulfide serves as a fundamental reference point for understanding the behavior of gold in sulfur-rich environments, standing out due to its inherent thermodynamic stability compared to more transient or metastable gold-sulfur phases.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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