Li1Sc1Zn2
Li1Sc1Zn2 is a semiconducting ternary compound characterized by high structural diversity and metastable thermodynamic properties.
About Li1Sc1Zn2
Li1Sc1Zn2 is a complex ternary compound composed of lithium, scandium, and zinc. As a semiconducting material, it represents a specialized niche in inorganic chemistry, characterized by a diverse array of potential structural arrangements despite its tendency to exist in a metastable state above the thermodynamic hull. The material is of significant interest to researchers investigating the interplay between light alkali metals and transition metals in solid-state systems. Its structural diversity, evidenced by numerous reported configurations, makes it a subject of ongoing study for those mapping the phase space of complex metallic alloys and semiconductors.
Key Properties
Cross-validated computational properties for Li1Sc1Zn2, 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 Li1Sc1Zn2, 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 | 0.13 | 1.7919 | -1.198 | 0.30 |
| Fm-3m (No. 225) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| Pm (No. 6) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
Applications
Where Li1Sc1Zn2 is used.
Frequently Asked Questions
Common questions about Li1Sc1Zn2, answered from cross-validated data.
What is Li1Sc1Zn2?
Li1Sc1Zn2 is a semiconducting ternary compound characterized by high structural diversity and metastable thermodynamic properties.
What is Li1Sc1Zn2 used for?
What is the band gap of Li1Sc1Zn2?
Is Li1Sc1Zn2 a metal, semiconductor, or insulator?
Is Li1Sc1Zn2 thermodynamically stable?
What is the crystal structure of Li1Sc1Zn2?
What is the density of Li1Sc1Zn2?
How many polymorphs of Li1Sc1Zn2 are known?
What elements does Li1Sc1Zn2 contain?
Where does the data for Li1Sc1Zn2 come from?
How It Compares
As a unique ternary phase, Li1Sc1Zn2 serves as a distinct point of study within the broader class of lithium-scandium-zinc intermetallics, where its semiconducting nature and structural variability provide a contrast to more common, highly stable metallic alloys found in this chemical space.
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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