CeCu
CeCu is a metallic binary intermetallic compound consisting of cerium and copper that is often studied for its structural complexity.
About CeCu
CeCu is a metallic intermetallic compound composed of cerium and copper. As a metallic system, it exhibits characteristic electronic behavior typical of lanthanide-transition metal alloys, reflecting the complex interplay between the f-electrons of cerium and the d-band of copper.
Despite its status as a metastable phase situated above the thermodynamic hull, CeCu remains a subject of interest in materials science. Its structural diversity is highlighted by multiple reported configurations across various databases, making it a valuable case study for understanding phase stability in binary alloy systems.
Key Properties
Cross-validated computational properties for CeCu, aggregated across 5 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 CeCu. 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 CeCu, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -0.144 | — |
| — | — | 0.00 | 0.0001 | -0.144 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0332 | -0.103 | — |
| — | — | 0.00 | 0.0540 | -0.090 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.1000 | -20.827 | 7.44 |
| — | — | 0.00 | 0.1752 | 0.031 | — |
| — | — | 0.00 | 0.2567 | 0.112 | — |
| — | — | 0.00 | 0.2593 | 0.115 | — |
| — | — | 0.00 | 0.3080 | 0.164 | — |
| — | — | 0.00 | 0.6517 | 0.507 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 7.30 |
| Pnma (No. 62) | orthorhombic | — | — | — | 6.78 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CeCu.
Applications
Where CeCu is used.
Frequently Asked Questions
Common questions about CeCu, answered from cross-validated data.
What is CeCu?
CeCu is a metallic binary intermetallic compound consisting of cerium and copper that is often studied for its structural complexity.
What is CeCu used for?
What is the band gap of CeCu?
Is CeCu a metal, semiconductor, or insulator?
Is CeCu thermodynamically stable?
What is the crystal structure of CeCu?
How many polymorphs of CeCu are known?
How is CeCu synthesized?
What elements does CeCu contain?
Where does the data for CeCu come from?
How It Compares
As a binary intermetallic, CeCu serves as a fundamental model for investigating the bonding and structural preferences of rare-earth copper alloys. While it lacks stable ground-state classification, its existence across numerous experimental structures underscores the complexity of cerium-based intermetallic phase formation.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- 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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