CoAsSe
CoAsSe is a stable, semiconducting skutterudite material investigated for its thermoelectric properties.
About CoAsSe
CoAsSe is a semiconducting member of the skutterudite family, a class of materials widely recognized for their potential in thermoelectric energy conversion. Its position on the convex hull indicates that it is a thermodynamically stable compound, making it a robust candidate for further experimental investigation and material design.
As a material with a well-documented structural profile, CoAsSe benefits from significant data availability across multiple research databases. Its electronic nature and structural stability make it an intriguing subject for researchers aiming to tune transport properties for efficient heat-to-electricity conversion technologies.
Key Properties
Cross-validated computational properties for CoAsSe, 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 CoAsSe. 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 CoAsSe, 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. |
|---|---|---|---|---|---|
| — | — | 0.38 | 0.0000 | -0.378 | — |
| Pbca (No. 61) | orthorhombic | 0.35 | 0.0000 | -0.372 | — |
| Pbca (No. 61) | orthorhombic | 0.32 | 0.0000 | -14.465 | 7.39 |
| — | — | 0.66 | 0.0055 | -0.372 | — |
| — | — | 0.66 | 0.0057 | -0.372 | — |
| — | — | 0.75 | 0.0123 | -0.365 | — |
| P213 (No. 198) | cubic | 0.70 | 0.0129 | -14.452 | 7.35 |
| P2/m (No. 10) | monoclinic | 0.00 | 0.0416 | -0.331 | — |
| P2/m (No. 10) | monoclinic | 0.00 | 0.0557 | -14.410 | 7.09 |
| — | — | 0.00 | 0.2254 | -0.152 | — |
| — | — | 0.00 | 0.2257 | -0.152 | — |
| — | — | 0.00 | 0.2711 | -0.106 | — |
Applications
Where CoAsSe is used.
Frequently Asked Questions
Common questions about CoAsSe, answered from cross-validated data.
What is CoAsSe?
CoAsSe is a stable, semiconducting skutterudite material investigated for its thermoelectric properties.
What is CoAsSe used for?
What is the band gap of CoAsSe?
Is CoAsSe a metal, semiconductor, or insulator?
Is CoAsSe thermodynamically stable?
What is the crystal structure of CoAsSe?
How many polymorphs of CoAsSe are known?
What elements does CoAsSe contain?
Where does the data for CoAsSe come from?
How It Compares
Within the skutterudite thermoelectrics class.
Within the diverse skutterudite and pnictide class, CoAsSe occupies a distinct niche compared to siblings like CoP2 or FeP. While many members of this group are characterized by their specific metal-phosphide or metal-arsenide frameworks, CoAsSe utilizes a mixed-anion approach that influences its semiconducting behavior, setting it apart from the more common binary phosphides like NiP2 or FeP.
Related Compounds
Other Skutterudite 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.
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