CaYZn2
CaYZn2 is a semimetallic ternary intermetallic compound that resides near the thermodynamic stability limit, making it a promising candidate for experimental synthesis.
About CaYZn2
CaYZn2 is a complex ternary intermetallic compound composed of calcium, yttrium, and zinc. Its electronic structure characterizes it as a semimetallic material, positioning it at the intersection of metallic and semiconducting behavior due to its near-zero-gap nature.
This compound is notable for its proximity to the thermodynamic stability hull, suggesting it is a viable candidate for experimental synthesis. With multiple reported structures across various databases, it represents a significant subject for researchers investigating the structural diversity of ternary zinc-based systems.
Key Properties
Cross-validated computational properties for CaYZn2, 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.
Reported Structures
Lowest-energy structures reported for CaYZn2, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.00 | 0.0019 | -3.053 | 4.64 |
| Immm (No. 71) | orthorhombic | 0.03 | 1.9806 | -1.074 | 0.34 |
| Fm-3m (No. 225) | — | — | — | — | — |
| Immm (No. 71) | — | — | — | — | — |
| Immm (No. 71) | — | — | — | — | — |
| — | — | — | — | — | 4.56 |
| — | — | — | — | — | — |
| — | — | — | — | — | 4.75 |
| — | — | — | — | — | 4.47 |
| — | — | — | — | — | — |
Applications
Where CaYZn2 is used.
Frequently Asked Questions
Common questions about CaYZn2, answered from cross-validated data.
What is CaYZn2?
CaYZn2 is a semimetallic ternary intermetallic compound that resides near the thermodynamic stability limit, making it a promising candidate for experimental synthesis.
What is CaYZn2 used for?
What is the band gap of CaYZn2?
Is CaYZn2 a metal, semiconductor, or insulator?
Is CaYZn2 thermodynamically stable?
What is the crystal structure of CaYZn2?
What is the density of CaYZn2?
How many polymorphs of CaYZn2 are known?
What elements does CaYZn2 contain?
Where does the data for CaYZn2 come from?
How It Compares
As a unique ternary intermetallic, CaYZn2 serves as a foundational example of how combining alkaline earth, rare earth, and transition metals can yield stable, semimetallic phases that warrant further exploration in solid-state chemistry.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- alexandria — Data from alexandria.
Analyze CaYZn2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →