AgBiS2
matildite · silver bismuth sulfide
AgBiS2 is a semiconducting ternary sulfide compound known for its structural diversity and potential utility in functional material applications.
About matildite
AgBiS2 is a semiconducting ternary sulfide that sits near the thermodynamic hull, indicating it is a stable and synthesizable material. Its unique combination of silver, bismuth, and sulfur makes it a subject of significant interest in materials science due to its complex structural landscape.
With numerous reported structures across major databases, this compound serves as a versatile platform for exploring electronic and structural transitions. Its semiconducting nature positions it as a candidate for specialized functional applications where precise control over electronic properties is required.
Key Properties
Cross-validated computational properties for matildite, 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 AgBiS2. 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 AgBiS2, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.56 | 0.0000 | -0.313 | — |
| R-3m (No. 166) | trigonal | 0.53 | 0.0022 | -0.311 | — |
| R-3m (No. 166) | trigonal | 0.49 | 0.0023 | -0.311 | — |
| — | — | 0.63 | 0.0165 | -0.378 | — |
| P-3m1 (No. 164) | trigonal | 0.49 | 0.0168 | -24.273 | 7.00 |
| — | — | 0.55 | 0.0168 | -0.377 | — |
| — | — | 1.10 | 0.0171 | -0.377 | — |
| R-3m (No. 166) | trigonal | 0.49 | 0.0189 | -24.271 | 6.99 |
| I41/amd (No. 141) | tetragonal | 0.26 | 0.0296 | -0.284 | — |
| Cc (No. 9) | monoclinic | 0.32 | 0.0468 | -24.244 | 6.93 |
| I41/amd (No. 141) | tetragonal | 0.23 | 0.0473 | -24.243 | 6.94 |
| P4mm (No. 99) | tetragonal | 0.03 | 0.0770 | -0.236 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting AgBiS2.
Applications
Where matildite is used.
Frequently Asked Questions
Common questions about matildite, answered from cross-validated data.
What is AgBiS2?
AgBiS2 is a semiconducting ternary sulfide compound known for its structural diversity and potential utility in functional material applications.
What is AgBiS2 used for?
What is the band gap of AgBiS2?
Is AgBiS2 a metal, semiconductor, or insulator?
Is AgBiS2 thermodynamically stable?
What is the crystal structure of AgBiS2?
What is the density of AgBiS2?
How many polymorphs of AgBiS2 are known?
How is AgBiS2 synthesized?
What elements does AgBiS2 contain?
Where does the data for AgBiS2 come from?
How It Compares
As a ternary sulfide, AgBiS2 occupies a distinct niche in materials science, serving as a foundational example of how silver and bismuth can be integrated into a stable chalcogenide framework to achieve semiconducting behavior.
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.
- 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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