Cu1K1Se1
This inorganic compound is a ternary selenide containing copper, potassium, and selenium. It is primarily utilized in materials science research, particularly in the study of chalcogenide semiconductors and their electronic properties.
CuKSe
Overview
Key Properties
Cross-validated computational properties for Cu1K1Se1, 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.
0.18 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.
0.000 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.
On hull (stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
12
3 databases, 9 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Cu1K1Se1, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.18 | 0.0000 | -3.739 | 4.19 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0000 | -3.981 | 4.70 |
| Imm2 (No. 44) | — | — | — | — | — |
| I4mm (No. 107) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| Fmm2 (No. 42) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 2.09 |
| F-43m (No. 216) | — | — | — | — | — |
| P3m1 (No. 156) | — | — | — | — | — |
| I4mm (No. 107) | — | — | — | — | — |
| P-6m2 (No. 187) | — | — | — | — | — |
Uses
Applications
Where Cu1K1Se1 is used.
Semiconductor researchSolid-state chemistry studiesMaterials science development
Reference
Frequently Asked Questions
Common questions about Cu1K1Se1, answered from cross-validated data.
What is Cu1K1Se1?
This inorganic compound is a ternary selenide containing copper, potassium, and selenium. It is primarily utilized in materials science research, particularly in the study of chalcogenide semiconductors and their electronic properties.
What is Cu1K1Se1 used for?
Cu1K1Se1 is used in semiconductor research, solid-state chemistry studies, and materials science development.
What is the band gap of Cu1K1Se1?
Cu1K1Se1 has a DFT-computed band gap of 0.18 eV across 12 reported structures.
Is Cu1K1Se1 a metal, semiconductor, or insulator?
With a band gap up to 0.18 eV it is a semiconductor.
Is Cu1K1Se1 thermodynamically stable?
Yes — Cu1K1Se1 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Cu1K1Se1?
The lowest-energy reported polymorph of Cu1K1Se1 is hexagonal symmetry, space group P63/mmc (No. 194).
What is the density of Cu1K1Se1?
The computed density of the ground-state structure of Cu1K1Se1 is 4.19 g/cm³.
How many polymorphs of Cu1K1Se1 are known?
12 structures of Cu1K1Se1 are reported across 3 databases, spanning 9 distinct space groups.
What elements does Cu1K1Se1 contain?
Cu1K1Se1 contains Cu, K, and Se (3 elements).
Where does the data for Cu1K1Se1 come from?
Cu1K1Se1 data is cross-referenced from materials_project, aflow, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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