CCuNS
This inorganic compound is a thiocyanate-based material containing copper. It is primarily studied in the context of coordination chemistry and materials research for its unique structural properties.
CCuNS
Overview
Key Properties
Cross-validated computational properties for CCuNS, 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.
2.07–2.40 eV
Range across DFT structures
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.
0.163 eV/atom
Best (lowest) across sources
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.
Above hull
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
3 databases, 4 space groups
Validation
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.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
1
materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
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 | 2.07 | 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 |
| — | — | — | — | — | 4.21 |
| P-1 (No. 2) | triclinic | — | — | — | 1.67 |
Uses
Applications
Where CCuNS is used.
Chemical researchCoordination chemistry studies
Reference
Frequently Asked Questions
Common questions about CCuNS, answered from cross-validated data.
What is CCuNS?
This inorganic compound is a thiocyanate-based material containing copper. It is primarily studied in the context of coordination chemistry and materials research for its unique structural properties.
More questions
What is CCuNS used for?
CCuNS is used in chemical research and coordination chemistry studies.
What is the band gap of CCuNS?
CCuNS has a DFT-computed band gap of 2.07–2.40 eV across 5 reported structures.
Is CCuNS a metal, semiconductor, or insulator?
With a band gap up to 2.40 eV it is a semiconductor.
Is CCuNS thermodynamically stable?
CCuNS has a lowest energy above hull of 0.163 eV/atom (above hull).
What is the crystal structure of CCuNS?
The lowest-energy reported polymorph of CCuNS is hexagonal symmetry, space group P63mc (No. 186).
What is the density of CCuNS?
The computed density of the ground-state structure of CCuNS is 2.89 g/cm³.
How many polymorphs of CCuNS are known?
5 structures of CCuNS are reported across 3 databases, spanning 4 distinct space groups.
What elements does CCuNS contain?
CCuNS contains C, Cu, N, and S (4 elements).
Where does the data for CCuNS come from?
CCuNS data is cross-referenced from materials_project, omat24, cod.
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).
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