CCuNS
CCuNS is a semiconducting inorganic compound containing copper, carbon, nitrogen, and sulfur that exhibits metastable thermodynamic behavior.
About CCuNS
CCuNS is a complex inorganic material characterized by its semiconducting electronic nature. Its composition, involving copper, carbon, nitrogen, and sulfur, places it in a specialized category of materials that bridge the gap between organic and inorganic coordination chemistry. Due to its electronic profile, it is a subject of interest for fundamental research into how these specific elements interact within a crystal lattice.
While multiple structural configurations have been documented in databases, the compound is identified as being thermodynamically unstable relative to its constituent phases. This metastability suggests that while it can exist in specific synthetic conditions, it likely requires precise control over its environment to maintain its structural integrity for potential future applications.
Key Properties
Cross-validated computational properties for CCuNS, aggregated across 2 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 CCuNS. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for CCuNS, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for CCuNS, 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. |
|---|---|---|---|---|---|
| P63mc (No. 186) | hexagonal | 2.08 | 0.1628 | -9.465 | 2.89 |
| R3m (No. 160) | trigonal | 2.27 | 0.1630 | -9.465 | 2.87 |
| Pbca (No. 61) | orthorhombic | 2.40 | 0.1767 | -9.451 | 3.05 |
| Pbca (No. 61) | orthorhombic | — | — | — | 3.05 |
Frequently Asked Questions
Common questions about CCuNS, answered from cross-validated data.
What is CCuNS?
CCuNS is a semiconducting inorganic compound containing copper, carbon, nitrogen, and sulfur that exhibits metastable thermodynamic behavior.
What is the band gap of CCuNS?
Is CCuNS a metal, semiconductor, or insulator?
Is CCuNS thermodynamically stable?
What is the crystal structure of CCuNS?
What is the density of CCuNS?
How many polymorphs of CCuNS are known?
What elements does CCuNS contain?
Where does the data for CCuNS come from?
How It Compares
As a unique inorganic compound, CCuNS represents a specialized case within the broader landscape of copper-based chalcogenides and nitrogen-containing materials. Without direct structural siblings in this specific class, it serves as a distinct point of study for understanding how metastable semiconducting phases can be stabilized through coordination chemistry.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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