YAgSe2
YAgSe2 is a stable, semiconducting ternary compound consisting of yttrium, silver, and selenium.
About YAgSe2
YAgSe2 is a distinct ternary compound composed of yttrium, silver, and selenium. As a thermodynamically stable material situated on the convex hull, it exhibits a robust structural integrity that makes it a subject of interest for researchers investigating complex chalcogenide systems.
Characterized as a semiconductor, this material possesses electronic properties defined by its specific arrangement of elements. Its presence across multiple structural databases highlights its significance as a well-documented phase in solid-state chemistry.
Key Properties
Cross-validated computational properties for YAgSe2, 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 YAgSe2. 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 YAgSe2, 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. |
|---|---|---|---|---|---|
| P212121 (No. 19) | orthorhombic | 1.28 | 0.0000 | -5.522 | 5.91 |
| P212121 (No. 19) | orthorhombic | 1.19 | 0.0000 | -1.285 | — |
| — | — | 1.08 | 0.0000 | -1.235 | — |
| — | — | 1.43 | 0.0115 | -1.223 | — |
| Cm (No. 8) | monoclinic | 0.69 | 0.0197 | -1.265 | — |
| — | — | 1.10 | 0.0277 | -1.207 | — |
| Cm (No. 8) | monoclinic | 0.62 | 0.0332 | -1.252 | — |
| P1 (No. 1) | triclinic | 0.40 | 0.0407 | -5.481 | 5.91 |
| I41/amd (No. 141) | tetragonal | 0.37 | 0.0409 | -5.481 | 5.87 |
| Cm (No. 8) | monoclinic | 0.52 | 0.0412 | -5.481 | 5.93 |
| I41/amd (No. 141) | tetragonal | 0.41 | 0.0436 | -1.241 | — |
| — | — | 1.65 | 0.0548 | -1.180 | — |
Applications
Where YAgSe2 is used.
Frequently Asked Questions
Common questions about YAgSe2, answered from cross-validated data.
What is YAgSe2?
YAgSe2 is a stable, semiconducting ternary compound consisting of yttrium, silver, and selenium.
What is YAgSe2 used for?
What is the band gap of YAgSe2?
Is YAgSe2 a metal, semiconductor, or insulator?
Is YAgSe2 thermodynamically stable?
What is the crystal structure of YAgSe2?
What is the density of YAgSe2?
How many polymorphs of YAgSe2 are known?
What elements does YAgSe2 contain?
Where does the data for YAgSe2 come from?
How It Compares
As a unique ternary chalcogenide, YAgSe2 represents a specialized structural motif within the broader landscape of silver-based semiconductors, serving as a stable reference point for studying the interplay between rare-earth elements and chalcogens.
Data sources & attribution
- 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)
- 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)
- 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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