Li3Zn2SbO6
Li3Zn2SbO6 is a semiconducting quaternary oxide that is considered a promising candidate for experimental synthesis due to its favorable thermodynamic stability.
About Li3Zn2SbO6
Li3Zn2SbO6 is a complex oxide containing lithium, zinc, antimony, and oxygen. As a semiconducting material, it occupies a unique position in solid-state chemistry, offering interesting electronic properties that arise from its specific elemental composition and atomic arrangement. Its status as a near-hull compound suggests it is a viable candidate for experimental synthesis and further characterization in the laboratory. The existence of multiple reported structures across various databases highlights its structural flexibility and the ongoing interest in its potential utility. This compound represents an intriguing subject for researchers investigating new functional oxides for electronic or energy-related applications.
Key Properties
Cross-validated computational properties for Li3Zn2SbO6, 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.
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 Li3Zn2SbO6. 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 Li3Zn2SbO6, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 2.67 | 0.0208 | -1.862 | — |
| — | — | 2.79 | 0.0222 | -1.915 | — |
| C2/m (No. 12) | monoclinic | 2.46 | 0.0226 | -5.555 | 5.09 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.42 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.09 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.27 |
Applications
Where Li3Zn2SbO6 is used.
Frequently Asked Questions
Common questions about Li3Zn2SbO6, answered from cross-validated data.
What is Li3Zn2SbO6?
Li3Zn2SbO6 is a semiconducting quaternary oxide that is considered a promising candidate for experimental synthesis due to its favorable thermodynamic stability.
What is Li3Zn2SbO6 used for?
What is the band gap of Li3Zn2SbO6?
Is Li3Zn2SbO6 a metal, semiconductor, or insulator?
Is Li3Zn2SbO6 thermodynamically stable?
What is the crystal structure of Li3Zn2SbO6?
How many polymorphs of Li3Zn2SbO6 are known?
What elements does Li3Zn2SbO6 contain?
Where does the data for Li3Zn2SbO6 come from?
How It Compares
As a relatively distinct member of its chemical family, Li3Zn2SbO6 serves as a primary example of how lithium-based complex oxides can be tuned for semiconducting behavior. While it lacks direct structural siblings in this specific dataset, it acts as a foundational reference point for exploring the stability and electronic properties of quaternary lithium-zinc-antimony-oxide systems.
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)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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