LiZn3
This intermetallic compound is composed of lithium and zinc. It is primarily studied in the context of materials science research regarding metal alloys and phase behavior.
LiZn
Overview
Key Properties
Cross-validated computational properties for LiZn3, aggregated across 5 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.
Metallic / not reported
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
4 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
16
5 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiZn3, 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 | 0.0000 | -7.444 | 6.18 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0054 | -7.439 | 6.12 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0787 | -7.366 | 5.63 |
| Fm-3m (No. 225) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| Fm-3m (No. 225) | Cubic | — | — | — | 5.83 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 5.75 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 5.89 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 6.04 |
| Fm-3m (No. 225) | Cubic | — | — | — | 6.09 |
| P63/mmc (No. 194) | — | — | — | — | — |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 6.11 |
Uses
Applications
Where LiZn3 is used.
Materials science researchAlloy development
Reference
Frequently Asked Questions
Common questions about LiZn3, answered from cross-validated data.
What is LiZn3?
This intermetallic compound is composed of lithium and zinc. It is primarily studied in the context of materials science research regarding metal alloys and phase behavior.
More questions
What is LiZn3 used for?
LiZn3 is used in materials science research and alloy development.
What is the band gap of LiZn3?
LiZn3 is computed to be metallic (no band gap) in the reported DFT structures.
Is LiZn3 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is LiZn3 thermodynamically stable?
Yes — LiZn3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of LiZn3?
The lowest-energy reported polymorph of LiZn3 is cubic symmetry, space group Fm-3m (No. 225).
What is the density of LiZn3?
The computed density of the ground-state structure of LiZn3 is 6.18 g/cm³.
How many polymorphs of LiZn3 are known?
16 structures of LiZn3 are reported across 5 databases, spanning 3 distinct space groups.
What elements does LiZn3 contain?
LiZn3 contains Li and Zn (2 elements).
Where does the data for LiZn3 come from?
LiZn3 data is cross-referenced from materials_project, jarvis, nomad, mpaloe, omat24.
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).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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