Li2Sb2Zn2
This is a ternary intermetallic compound composed of lithium, antimony, and zinc. It is primarily studied in materials science research for its structural properties and potential roles in advanced electrochemical systems.
LiSbZn
Overview
Key Properties
Cross-validated computational properties for Li2Sb2Zn2, 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.
0.41 eV
Range across DFT structures
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)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li2Sb2Zn2, 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. |
|---|---|---|---|---|---|
| P63mc (No. 186) | hexagonal | 0.41 | 0.0000 | -12.786 | 5.31 |
| F-43m (No. 216) | cubic | 0.00 | 0.0049 | -12.781 | 5.05 |
| — | — | — | — | — | 5.19 |
| P63mc (No. 186) | — | — | — | — | — |
| P63mc (No. 186) | — | — | — | — | — |
| P63mc (No. 186) | — | — | — | — | — |
Uses
Applications
Where Li2Sb2Zn2 is used.
Materials science researchSolid-state chemistry studiesElectrochemical energy storage investigation
Reference
Frequently Asked Questions
Common questions about Li2Sb2Zn2, answered from cross-validated data.
What is Li2Sb2Zn2?
This is a ternary intermetallic compound composed of lithium, antimony, and zinc. It is primarily studied in materials science research for its structural properties and potential roles in advanced electrochemical systems.
More questions
What is Li2Sb2Zn2 used for?
Li2Sb2Zn2 is used in materials science research, solid-state chemistry studies, and electrochemical energy storage investigation.
What is the band gap of Li2Sb2Zn2?
Li2Sb2Zn2 has a DFT-computed band gap of 0.41 eV across 6 reported structures.
Is Li2Sb2Zn2 a metal, semiconductor, or insulator?
With a band gap up to 0.41 eV it is a semiconductor.
Is Li2Sb2Zn2 thermodynamically stable?
Yes — Li2Sb2Zn2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Li2Sb2Zn2?
The lowest-energy reported polymorph of Li2Sb2Zn2 is hexagonal symmetry, space group P63mc (No. 186).
What is the density of Li2Sb2Zn2?
The computed density of the ground-state structure of Li2Sb2Zn2 is 5.31 g/cm³.
How many polymorphs of Li2Sb2Zn2 are known?
6 structures of Li2Sb2Zn2 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Li2Sb2Zn2 contain?
Li2Sb2Zn2 contains Li, Sb, and Zn (3 elements).
Where does the data for Li2Sb2Zn2 come from?
Li2Sb2Zn2 data is cross-referenced from materials_project, omat24, aflow.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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