LiZn
LiZn is a thermodynamically stable metallic intermetallic compound known for its high degree of structural diversity.
About LiZn
LiZn is a metallic intermetallic compound that occupies a stable position on the convex hull, indicating significant thermodynamic robustness. Its electronic character reflects typical metallic behavior, characterized by the absence of a band gap, which facilitates efficient electron transport within its lattice structure. The compound is notable for its high structural complexity, as evidenced by the extensive number of reported crystal structures across multiple databases. This structural diversity makes it a compelling subject for researchers investigating phase stability and the fundamental interactions between lithium and zinc in solid-state systems.
Key Properties
Cross-validated computational properties for LiZn, aggregated across 7 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 LiZn. 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 LiZn, 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 | 0.0000 | -0.253 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0000 | -0.253 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0000 | -5.869 | 4.31 |
| — | — | 0.00 | 0.0000 | -0.222 | — |
| — | — | 0.00 | 0.0109 | -0.211 | — |
| — | — | 0.00 | 0.0145 | -0.207 | — |
| — | — | 0.00 | 0.0486 | -0.173 | — |
| — | — | 0.00 | 0.0575 | -0.164 | — |
| — | — | 0.00 | 0.0591 | -0.163 | — |
| — | — | 0.00 | 0.0594 | -0.162 | — |
| — | — | 0.00 | 0.0596 | -0.162 | — |
| — | — | 0.00 | 0.0651 | -0.157 | — |
Applications
Where LiZn is used.
Frequently Asked Questions
Common questions about LiZn, answered from cross-validated data.
What is LiZn?
LiZn is a thermodynamically stable metallic intermetallic compound known for its high degree of structural diversity.
What is LiZn used for?
What is the band gap of LiZn?
Is LiZn a metal, semiconductor, or insulator?
Is LiZn thermodynamically stable?
What is the crystal structure of LiZn?
How many polymorphs of LiZn are known?
What elements does LiZn contain?
Where does the data for LiZn come from?
How It Compares
As a thermodynamically stable intermetallic, LiZn serves as a foundational reference point for binary lithium-zinc systems. Its ability to adopt numerous structural configurations highlights the intricate bonding landscape inherent to this class of materials, setting a benchmark for stability and phase formation in similar alkali-transition metal alloys.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
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