AgCrSe2
AgCrSe2 is a thermodynamically stable semiconducting ternary chalcogenide used in materials science research.
About AgCrSe2
AgCrSe2 is a ternary chalcogenide that functions as a semiconductor. Its position on the convex hull indicates that it is a thermodynamically stable phase, making it a reliable subject for fundamental studies in solid-state chemistry and materials science. The material is characterized by a well-defined structural framework that supports its electronic properties.
As a stable semiconductor, this compound is of significant interest for researchers investigating the interplay between magnetic and electronic phenomena in ternary systems. Its synthesis and structural characterization provide essential insights into the behavior of silver-chromium-selenium architectures, contributing to the broader understanding of complex chalcogenide systems.
Key Properties
Cross-validated computational properties for AgCrSe2, 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 AgCrSe2. 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 AgCrSe2, 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. |
|---|---|---|---|---|---|
| R3m (No. 160) | trigonal | 0.42 | 0.0000 | -5.468 | 6.22 |
| R3m (No. 160) | trigonal | 0.00 | 0.1685 | -5.300 | 6.22 |
| No. 0 | unknown | — | — | — | 2.12 |
| No. 0 | unknown | — | — | — | 2.13 |
| — | — | — | — | — | 6.49 |
| — | — | — | — | — | 7.08 |
| — | — | — | — | — | 5.91 |
| — | — | — | — | — | 6.49 |
Applications
Where AgCrSe2 is used.
Frequently Asked Questions
Common questions about AgCrSe2, answered from cross-validated data.
What is AgCrSe2?
AgCrSe2 is a thermodynamically stable semiconducting ternary chalcogenide used in materials science research.
What is AgCrSe2 used for?
What is the band gap of AgCrSe2?
Is AgCrSe2 a metal, semiconductor, or insulator?
Is AgCrSe2 thermodynamically stable?
What is the crystal structure of AgCrSe2?
What is the density of AgCrSe2?
How many polymorphs of AgCrSe2 are known?
What elements does AgCrSe2 contain?
Where does the data for AgCrSe2 come from?
How It Compares
As a distinct member of the ternary chalcogenide family, AgCrSe2 serves as a foundational example of how silver and chromium can integrate within a selenium lattice to achieve thermodynamic stability. It represents a key reference point for exploring the electronic and structural diversity possible within this specific chemical space.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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