CuSe
Klockmannite · Copper selenide
Klockmannite is a stable, metallic copper selenide mineral used as a key reference in materials science and semiconductor research.
About Klockmannite
Klockmannite is a naturally occurring binary copper selenide characterized by its distinct metallic electronic structure. As a thermodynamically stable phase on the convex hull, it represents a robust material system that has been extensively documented across numerous structural databases. Its stability and conductive nature make it a foundational subject for understanding metal-chalcogenide bonding and phase behavior. The compound is of significant interest in materials science due to its well-defined crystalline configurations and its potential utility in advanced electronic and optoelectronic applications. By serving as a reliable model for copper-based chalcogenides, it provides essential insights into the synthesis and performance of metallic semiconductors.
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.
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 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.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
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 | -0.134 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -12.764 | 6.04 |
| — | — | 0.00 | 0.0000 | -0.138 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0007 | -12.764 | 5.80 |
| — | — | 0.00 | 0.0012 | -0.136 | — |
| — | — | 0.00 | 0.0015 | -0.136 | — |
| — | — | 0.00 | 0.0022 | -0.135 | — |
| — | — | 0.00 | 0.0054 | -0.132 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0057 | -0.129 | — |
| — | — | 0.00 | 0.0145 | -0.123 | — |
| — | — | 0.00 | 0.0176 | -0.120 | — |
| — | — | 0.00 | 0.0176 | -0.120 | — |
Applications
Where Klockmannite is used.
Frequently Asked Questions
Common questions about Klockmannite, answered from cross-validated data.
What is CuSe?
Klockmannite is a stable, metallic copper selenide mineral used as a key reference in materials science and semiconductor research.
What is CuSe used for?
What is the band gap of CuSe?
Is CuSe a metal, semiconductor, or insulator?
Is CuSe thermodynamically stable?
What is the crystal structure of CuSe?
What is the density of CuSe?
How many polymorphs of CuSe are known?
What elements does CuSe contain?
Where does the data for CuSe come from?
How It Compares
As a stable binary compound, Klockmannite serves as a primary reference point for the study of copper-chalcogenide systems. It stands out for its high degree of structural characterization and its inherent thermodynamic stability, which distinguishes it from more volatile or metastable phases within the broader family of metal selenides.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
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