AsCsSe2
AsCsSe2 is a thermodynamically stable semiconducting compound composed of cesium, arsenic, and selenium.
About AsCsSe2
AsCsSe2 is a semiconducting ternary chalcogenide that occupies a stable position on the convex hull, indicating favorable thermodynamic characteristics. Its electronic nature makes it a subject of interest for researchers investigating complex semiconductor systems with unique coordination environments.
This compound is characterized by a high degree of structural diversity, as evidenced by multiple reported configurations across various databases. Its stability and semiconducting behavior suggest potential utility in specialized electronic or optical devices where precise band structure control is required.
Key Properties
Cross-validated computational properties for AsCsSe2, aggregated across 4 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 AsCsSe2. 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 AsCsSe2, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 1.63 | 0.0000 | -4.004 | 4.29 |
| Pbca (No. 61) | orthorhombic | 1.61 | 0.0024 | -4.002 | 4.30 |
| — | — | — | — | — | 2.62 |
| — | — | — | — | — | 2.62 |
| No. 0 | unknown | — | — | — | 1.12 |
| — | — | — | — | — | — |
Applications
Where AsCsSe2 is used.
Frequently Asked Questions
Common questions about AsCsSe2, answered from cross-validated data.
What is AsCsSe2?
AsCsSe2 is a thermodynamically stable semiconducting compound composed of cesium, arsenic, and selenium.
What is AsCsSe2 used for?
What is the band gap of AsCsSe2?
Is AsCsSe2 a metal, semiconductor, or insulator?
Is AsCsSe2 thermodynamically stable?
What is the crystal structure of AsCsSe2?
What is the density of AsCsSe2?
How many polymorphs of AsCsSe2 are known?
What elements does AsCsSe2 contain?
Where does the data for AsCsSe2 come from?
How It Compares
As a distinct ternary chalcogenide, AsCsSe2 represents a unique structural archetype within the broader landscape of complex semiconductor materials, serving as a foundational example of how alkali metal incorporation influences the electronic properties of arsenic-based selenides.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- alexandria — Data from alexandria.
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