CuSbSe2
CuSbSe2 is a ternary semiconducting chalcogenide being investigated for its potential utility in thermoelectric energy conversion devices.
About CuSbSe2
CuSbSe2 is a semiconducting ternary chalcogenide that belongs to the broader family of bismuth and antimony-based thermoelectric materials. Its electronic structure and composition make it a subject of interest for energy conversion technologies where efficient thermal-to-electric transport is required. Being a near-hull material, it is considered a viable candidate for experimental synthesis and further device integration. The compound leverages the unique bonding characteristics of copper, antimony, and selenium to create a stable crystalline framework suitable for electronic applications. Its ability to maintain structural integrity while exhibiting semiconducting behavior positions it as a functional material for specialized semiconductor research.
Key Properties
Cross-validated computational properties for CuSbSe2, 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 CuSbSe2. 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 CuSbSe2, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.63 | 0.0000 | -0.212 | — |
| — | — | 0.59 | 0.0000 | -0.217 | — |
| Pnma (No. 62) | orthorhombic | 0.50 | 0.0147 | -16.543 | 5.94 |
| R-3m (No. 166) | trigonal | — | — | — | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting CuSbSe2.
Applications
Where CuSbSe2 is used.
Frequently Asked Questions
Common questions about CuSbSe2, answered from cross-validated data.
What is CuSbSe2?
CuSbSe2 is a ternary semiconducting chalcogenide being investigated for its potential utility in thermoelectric energy conversion devices.
What is CuSbSe2 used for?
What is the band gap of CuSbSe2?
Is CuSbSe2 a metal, semiconductor, or insulator?
Is CuSbSe2 thermodynamically stable?
What is the crystal structure of CuSbSe2?
How many polymorphs of CuSbSe2 are known?
How is CuSbSe2 synthesized?
What elements does CuSbSe2 contain?
Where does the data for CuSbSe2 come from?
How It Compares
Within the bismuth chalcogenide thermoelectrics class.
Within the class of chalcogenide thermoelectrics, CuSbSe2 occupies a distinct niche compared to well-established standards like Bi2Te3 or Sb2Te3. While many of its siblings are binary compounds known for their high-performance thermoelectric figures of merit, CuSbSe2 offers a ternary alternative that allows for greater compositional tuning. It shares structural similarities with compounds like KSbSe2 and AgSbTe2, yet its specific copper-antimony-selenium arrangement provides a different electronic landscape for optimizing charge carrier mobility and thermal conductivity.
Related Compounds
Other Bismuth Chalcogenide Thermoelectrics in the database.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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