CuAsSe
CuAsSe is a thermodynamically stable semimetallic compound containing copper, arsenic, and selenium.
About CuAsSe
CuAsSe is a distinct ternary compound composed of copper, arsenic, and selenium. It is characterized by its thermodynamically stable nature, existing on the convex hull, which indicates a robust structural configuration under standard conditions.
Electrically, this material functions as a near-zero-gap semimetal. Its unique electronic structure makes it a subject of interest for researchers investigating materials that bridge the gap between traditional semiconductors and metallic conductors.
Key Properties
Cross-validated computational properties for CuAsSe, 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.
Reported Structures
Lowest-energy structures reported for CuAsSe, 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 | 0.00 | 0.0000 | -13.462 | 5.62 |
| Pbcn (No. 60) | orthorhombic | 0.02 | 0.0055 | -13.456 | 5.45 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 5.37 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 5.70 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 5.62 |
| No. 0 | unknown | — | — | — | 0.71 |
| Pnma (No. 62) | — | — | — | — | — |
Applications
Where CuAsSe is used.
Frequently Asked Questions
Common questions about CuAsSe, answered from cross-validated data.
What is CuAsSe?
CuAsSe is a thermodynamically stable semimetallic compound containing copper, arsenic, and selenium.
What is CuAsSe used for?
What is the band gap of CuAsSe?
Is CuAsSe a metal, semiconductor, or insulator?
Is CuAsSe thermodynamically stable?
What is the crystal structure of CuAsSe?
What is the density of CuAsSe?
How many polymorphs of CuAsSe are known?
What elements does CuAsSe contain?
Where does the data for CuAsSe come from?
How It Compares
As a unique ternary phase, CuAsSe occupies a specialized niche in materials science. Without direct structural siblings in this specific class, it serves as a primary reference point for studying the interplay of chalcogenide and pnictide bonding in stable, semimetallic systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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