Hg2YZn
Hg2YZn is a semiconducting ternary intermetallic compound that exhibits metastable thermodynamic behavior.
About Hg2YZn
Hg2YZn is a complex ternary intermetallic compound characterized by its semiconducting electronic nature. Its composition, involving mercury, yttrium, and zinc, places it in a specialized category of materials that are subject to ongoing structural investigation across multiple databases. The compound is noted for being thermodynamically metastable, as it resides above the convex hull. This status suggests that while it can be synthesized or observed in specific experimental conditions, it remains a subject of interest for researchers studying the stability limits of mercury-based ternary alloys.
Key Properties
Cross-validated computational properties for Hg2YZn, aggregated across 3 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 Hg2YZn, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.14 | 1.5270 | -30.870 | 0.72 |
| P4mm (No. 99) | — | — | — | — | — |
| — | — | — | — | — | 9.01 |
| — | — | — | — | — | 9.01 |
Frequently Asked Questions
Common questions about Hg2YZn, answered from cross-validated data.
What is Hg2YZn?
Hg2YZn is a semiconducting ternary intermetallic compound that exhibits metastable thermodynamic behavior.
What is the band gap of Hg2YZn?
Is Hg2YZn a metal, semiconductor, or insulator?
Is Hg2YZn thermodynamically stable?
What is the crystal structure of Hg2YZn?
What is the density of Hg2YZn?
How many polymorphs of Hg2YZn are known?
What elements does Hg2YZn contain?
Where does the data for Hg2YZn come from?
How It Compares
As a unique ternary system, Hg2YZn represents an unconventional combination of elements that does not fit neatly into traditional material classes. Without direct structural siblings for comparison, it serves as a distinct case study for how the inclusion of mercury and yttrium influences the electronic properties of zinc-based intermetallic frameworks.
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).
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