Li2Tl1Zn1
This is a ternary intermetallic compound composed of lithium, thallium, and zinc. It is primarily studied in academic research settings to understand complex crystal structures and phase stability in multi-element metallic systems.
LiTlZn
Overview
Key Properties
Cross-validated computational properties for Li2Tl1Zn1, 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.
0.03 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.
1.164 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.
Above hull
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
27
2 databases, 13 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li2Tl1Zn1, 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 | 0.03 | 1.1636 | -15.794 | 0.46 |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
| R3m (No. 160) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
Uses
Applications
Where Li2Tl1Zn1 is used.
Materials science researchSolid-state chemistry studiesFundamental crystallographic analysis
Reference
Frequently Asked Questions
Common questions about Li2Tl1Zn1, answered from cross-validated data.
What is Li2Tl1Zn1?
This is a ternary intermetallic compound composed of lithium, thallium, and zinc. It is primarily studied in academic research settings to understand complex crystal structures and phase stability in multi-element metallic systems.
More questions
What is Li2Tl1Zn1 used for?
Li2Tl1Zn1 is used in materials science research, solid-state chemistry studies, and fundamental crystallographic analysis.
What is the band gap of Li2Tl1Zn1?
Li2Tl1Zn1 has a DFT-computed band gap of 0.03 eV across 27 reported structures.
Is Li2Tl1Zn1 a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is Li2Tl1Zn1 thermodynamically stable?
Li2Tl1Zn1 has a lowest energy above hull of 1.164 eV/atom (above hull).
What is the crystal structure of Li2Tl1Zn1?
The lowest-energy reported polymorph of Li2Tl1Zn1 is orthorhombic symmetry, space group Immm (No. 71).
What is the density of Li2Tl1Zn1?
The computed density of the ground-state structure of Li2Tl1Zn1 is 0.46 g/cm³.
How many polymorphs of Li2Tl1Zn1 are known?
27 structures of Li2Tl1Zn1 are reported across 2 databases, spanning 13 distinct space groups.
What elements does Li2Tl1Zn1 contain?
Li2Tl1Zn1 contains Li, Tl, and Zn (3 elements).
Where does the data for Li2Tl1Zn1 come from?
Li2Tl1Zn1 data is cross-referenced from materials_project, aflow.
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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