Cu2Zr
Cu2Zr is a metastable intermetallic compound formed from copper and zirconium that exhibits semimetallic electronic properties.
About Cu2Zr
Cu2Zr is a metastable intermetallic phase composed of copper and zirconium. Its electronic character is defined as near-zero-gap, placing it in the category of semimetallic materials that exhibit unique conductive behaviors compared to traditional insulators or metals.
Due to its metastable nature, this compound is a subject of significant interest in phase-stability studies and materials design. It has been documented across multiple structural configurations, highlighting its complexity and the diverse ways copper and zirconium atoms can arrange themselves in solid-state systems.
Key Properties
Cross-validated computational properties for Cu2Zr, aggregated across 4 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 Cu2Zr. 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 Cu2Zr, 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 | 0.04 | 0.0456 | -5.700 | 7.95 |
| Cmcm (No. 63) | — | — | — | — | — |
| — | — | — | — | — | 7.49 |
| No. 0 | unknown | — | — | — | 1.12 |
| — | — | — | — | — | 7.72 |
| — | — | — | — | — | 7.72 |
| — | — | — | — | — | 7.72 |
Applications
Where Cu2Zr is used.
Frequently Asked Questions
Common questions about Cu2Zr, answered from cross-validated data.
What is Cu2Zr?
Cu2Zr is a metastable intermetallic compound formed from copper and zirconium that exhibits semimetallic electronic properties.
What is Cu2Zr used for?
What is the band gap of Cu2Zr?
Is Cu2Zr a metal, semiconductor, or insulator?
Is Cu2Zr thermodynamically stable?
What is the crystal structure of Cu2Zr?
What is the density of Cu2Zr?
How many polymorphs of Cu2Zr are known?
What elements does Cu2Zr contain?
Where does the data for Cu2Zr come from?
How It Compares
As a metastable intermetallic, Cu2Zr represents a specialized structural state within the copper-zirconium binary system. It serves as a critical reference point for understanding the formation of complex phases in alloy design, particularly where atomic packing and electronic hybridization dictate the stability of the resulting crystal lattice.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- 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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