YZn2
YZn2 is a metallic yttrium-zinc intermetallic compound that is considered likely to be synthesizable due to its favorable thermodynamic stability.
About YZn2
YZn2 is a metallic intermetallic compound composed of yttrium and zinc. As a metallic system, it exhibits characteristic electron delocalization, which is essential for understanding its conductive properties and structural bonding behavior.
This compound is recognized for its near-hull thermodynamic stability, suggesting it is a viable target for experimental synthesis. With a significant number of reported structures across various databases, it serves as a valuable case study for researchers investigating the complex phase space of rare-earth zinc alloys.
Key Properties
Cross-validated computational properties for YZn2, 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 YZn2. 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 YZn2, 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. |
|---|---|---|---|---|---|
| Fd-3m (No. 227) | cubic | 0.00 | 0.0226 | -13.085 | 6.46 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0331 | -13.075 | 6.45 |
| Fd-3m (No. 227) | Cubic | — | — | — | 6.48 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.01 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.22 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 6.35 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 6.46 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.61 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 6.47 |
| Fd-3m (No. 227) | Cubic | — | — | — | 6.46 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.35 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.04 |
Applications
Where YZn2 is used.
Frequently Asked Questions
Common questions about YZn2, answered from cross-validated data.
What is YZn2?
YZn2 is a metallic yttrium-zinc intermetallic compound that is considered likely to be synthesizable due to its favorable thermodynamic stability.
What is YZn2 used for?
What is the band gap of YZn2?
Is YZn2 a metal, semiconductor, or insulator?
Is YZn2 thermodynamically stable?
What is the crystal structure of YZn2?
What is the density of YZn2?
How many polymorphs of YZn2 are known?
What elements does YZn2 contain?
Where does the data for YZn2 come from?
How It Compares
As a distinct intermetallic phase, YZn2 occupies a specific niche in the binary yttrium-zinc system, providing a unique structural arrangement that differentiates it from other stoichiometries within this alloy family.
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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