AgBiSe2
AgBiSe2 is a semiconducting ternary bismuth chalcogenide recognized for its potential in thermoelectric applications and its high degree of synthesizability.
About AgBiSe2
AgBiSe2 is a semiconducting bismuth chalcogenide that has garnered significant interest due to its favorable thermodynamic stability. As a near-hull phase, it is considered highly synthesizable and serves as a critical subject for exploring complex phase behavior in ternary chalcogenide systems.
This compound is primarily investigated for its potential in thermoelectric energy conversion, where its electronic properties can be tuned to manage heat and electricity efficiently. Its structural versatility, evidenced by numerous reported configurations, makes it a robust candidate for materials engineering in advanced energy applications.
Key Properties
Cross-validated computational properties for AgBiSe2, aggregated across 6 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 AgBiSe2. 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 AgBiSe2, 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. |
|---|---|---|---|---|---|
| — | — | 0.33 | 0.0000 | -0.275 | — |
| R-3m (No. 166) | trigonal | 0.16 | 0.0000 | -0.293 | — |
| R-3m (No. 166) | trigonal | 0.16 | 0.0000 | -0.293 | — |
| — | — | 0.33 | 0.0001 | -0.275 | — |
| R-3m (No. 166) | trigonal | 0.19 | 0.0048 | -3.927 | 7.94 |
| R-3m (No. 166) | trigonal | 0.23 | 0.0099 | -0.283 | — |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0547 | -3.877 | 7.72 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0562 | -0.237 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.1123 | -3.820 | 7.73 |
| C2/m (No. 12) | monoclinic | 0.26 | 0.6078 | -3.324 | 4.30 |
| R-3m (No. 166) | trigonal | — | — | — | 8.04 |
| P-3m1 (No. 164) | trigonal | — | — | — | 7.95 |
Synthesis Routes
Literature-extracted synthesis procedures targeting AgBiSe2.
Applications
Where AgBiSe2 is used.
Frequently Asked Questions
Common questions about AgBiSe2, answered from cross-validated data.
What is AgBiSe2?
AgBiSe2 is a semiconducting ternary bismuth chalcogenide recognized for its potential in thermoelectric applications and its high degree of synthesizability.
What is AgBiSe2 used for?
What is the band gap of AgBiSe2?
Is AgBiSe2 a metal, semiconductor, or insulator?
Is AgBiSe2 thermodynamically stable?
What is the crystal structure of AgBiSe2?
What is the density of AgBiSe2?
How many polymorphs of AgBiSe2 are known?
How is AgBiSe2 synthesized?
What elements does AgBiSe2 contain?
Where does the data for AgBiSe2 come from?
How It Compares
Within the bismuth chalcogenide thermoelectrics class.
Within the broader family of bismuth chalcogenide thermoelectrics, AgBiSe2 occupies a unique position compared to binary compounds like Bi2Se3 or Sb2Te3. While binary systems are often the standard for thermoelectric performance, the ternary nature of AgBiSe2 allows for greater structural complexity and potential for phonon scattering, positioning it as a sophisticated alternative to simpler chalcogenides like Bi2Te3.
Related Compounds
Other Bismuth Chalcogenide Thermoelectrics in the database.
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)
- 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)
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
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