Hg2Li1Zr1
Hg2Li1Zr1 is a semiconducting ternary compound of mercury, lithium, and zirconium that exhibits significant structural diversity despite its metastable nature.
About Hg2Li1Zr1
Hg2Li1Zr1 is a complex ternary compound composed of mercury, lithium, and zirconium. As a semiconducting material, it exhibits electronic properties that distinguish it from simple metallic alloys, positioning it as a subject of interest for fundamental solid-state research.
Despite its existence in multiple structural configurations, the compound is found above the thermodynamic hull, suggesting it is metastable or unstable under standard conditions. Its high structural diversity across reported datasets highlights the intricate bonding environment between these disparate elements.
Key Properties
Cross-validated computational properties for Hg2Li1Zr1, aggregated across 2 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 Hg2Li1Zr1, 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 | 0.19 | 1.7651 | -1.273 | 0.71 |
| P2/m (No. 10) | — | — | — | — | — |
| R3m (No. 160) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| Pm (No. 6) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
Frequently Asked Questions
Common questions about Hg2Li1Zr1, answered from cross-validated data.
What is Hg2Li1Zr1?
Hg2Li1Zr1 is a semiconducting ternary compound of mercury, lithium, and zirconium that exhibits significant structural diversity despite its metastable nature.
What is the band gap of Hg2Li1Zr1?
Is Hg2Li1Zr1 a metal, semiconductor, or insulator?
Is Hg2Li1Zr1 thermodynamically stable?
What is the crystal structure of Hg2Li1Zr1?
What is the density of Hg2Li1Zr1?
How many polymorphs of Hg2Li1Zr1 are known?
What elements does Hg2Li1Zr1 contain?
Where does the data for Hg2Li1Zr1 come from?
How It Compares
As a unique ternary phase, Hg2Li1Zr1 occupies a specialized space in materials science where the combination of heavy mercury, light lithium, and transition metal zirconium creates a challenging structural landscape compared to more conventional, thermodynamically stable intermetallic compounds.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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