Ag3Bi7S12
Ag3Bi7S12 is a semiconducting silver bismuth sulfide compound that is considered a promising candidate for experimental synthesis.
About Ag3Bi7S12
Ag3Bi7S12 is a complex ternary sulfide composed of silver, bismuth, and sulfur. As a semiconducting material, it represents an interesting intersection of heavy-metal chalcogenide chemistry, offering unique electronic properties derived from its specific atomic arrangement.
This compound is characterized by its near-hull thermodynamic stability, suggesting it is a viable candidate for experimental synthesis and further characterization. Its existence across multiple structural databases highlights its significance as a subject of ongoing investigation in solid-state chemistry.
Key Properties
Cross-validated computational properties for Ag3Bi7S12, 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 Ag3Bi7S12. 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 Ag3Bi7S12, 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. |
|---|---|---|---|---|---|
| — | — | 0.65 | 0.0056 | -0.453 | — |
| C2/m (No. 12) | monoclinic | 0.48 | 0.0059 | -0.371 | — |
| C2/m (No. 12) | monoclinic | 0.68 | 0.0094 | -26.260 | 6.57 |
| C2/m (No. 12) | monoclinic | — | — | — | 6.81 |
| C2/m (No. 12) | monoclinic | — | — | — | 6.57 |
| C2/m (No. 12) | monoclinic | — | — | — | 6.72 |
| C2/m (No. 12) | monoclinic | — | — | — | 6.83 |
Applications
Where Ag3Bi7S12 is used.
Frequently Asked Questions
Common questions about Ag3Bi7S12, answered from cross-validated data.
What is Ag3Bi7S12?
Ag3Bi7S12 is a semiconducting silver bismuth sulfide compound that is considered a promising candidate for experimental synthesis.
What is Ag3Bi7S12 used for?
What is the band gap of Ag3Bi7S12?
Is Ag3Bi7S12 a metal, semiconductor, or insulator?
Is Ag3Bi7S12 thermodynamically stable?
What is the crystal structure of Ag3Bi7S12?
How many polymorphs of Ag3Bi7S12 are known?
What elements does Ag3Bi7S12 contain?
Where does the data for Ag3Bi7S12 come from?
How It Compares
As a distinct ternary sulfide, Ag3Bi7S12 serves as a specialized example of silver-bismuth-sulfur systems. While it shares elemental constituents with simpler binary sulfides, its complex stoichiometry allows for a unique structural framework that differentiates it from more common, simpler chalcogenide phases.
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)
- 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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