CuSe
Klockmannite · Copper selenide
Klockmannite is a naturally occurring mineral composed of copper and selenium. It is primarily studied for its semiconducting properties and its potential utility in advanced electronic and optoelectronic devices.
CuSe
Overview
Key Properties
Cross-validated computational properties for Klockmannite, aggregated across 6 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.
Metallic / not reported
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)
4 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
133
6 databases, 25 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CuSe. 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: high
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.
3
jarvis, materials_project, nomad
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 CuSe, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -12.764 | 6.04 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0007 | -12.764 | 5.80 |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0538 | -12.711 | 6.11 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.2178 | -12.547 | 6.07 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.2267 | -12.538 | 6.00 |
| Pbcm (No. 57) | Orthorhombic | — | — | — | 8.01 |
| No. 0 | unknown | — | — | — | 1.03 |
| No. 0 | unknown | — | — | — | 2.03 |
| Cmcm (No. 63) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 8.27 |
| Pbcm (No. 57) | Orthorhombic | — | — | — | 6.97 |
| Cm (No. 8) | Monoclinic | — | — | — | 6.53 |
Uses
Applications
Where Klockmannite is used.
Photovoltaic cellsSemiconductor researchThin-film solar technology
Reference
Frequently Asked Questions
Common questions about Klockmannite, answered from cross-validated data.
What is CuSe?
Klockmannite is a naturally occurring mineral composed of copper and selenium. It is primarily studied for its semiconducting properties and its potential utility in advanced electronic and optoelectronic devices.
More questions
What is CuSe used for?
Klockmannite (CuSe) is used in photovoltaic cells, semiconductor research, and thin-film solar technology.
What is the band gap of CuSe?
Klockmannite (CuSe) is computed to be metallic (no band gap) in the reported DFT structures.
Is CuSe a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is CuSe thermodynamically stable?
Yes — Klockmannite (CuSe) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of CuSe?
The lowest-energy reported polymorph of Klockmannite (CuSe) is orthorhombic symmetry, space group Cmcm (No. 63).
What is the density of CuSe?
The computed density of the ground-state structure of Klockmannite (CuSe) is 6.04 g/cm³.
How many polymorphs of CuSe are known?
133 structures of CuSe are reported across 6 databases, spanning 25 distinct space groups.
What elements does CuSe contain?
Klockmannite (CuSe) contains Cu and Se (2 elements).
Where does the data for CuSe come from?
CuSe data is cross-referenced from materials_project, mpaloe, cod, nomad.
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).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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