Li5TaO5
Li5TaO5 is a thermodynamically stable, insulating lithium oxide compound used in materials research for its structural robustness and dielectric properties.
About Li5TaO5
Li5TaO5 is a thermodynamically stable member of the lithium oxide family, characterized by its wide-band-gap insulating electronic profile. Its position on the convex hull underscores its structural robustness, making it a subject of significant interest in materials science research. The compound is well-documented with multiple reported structures, reflecting its importance in the study of complex lithium-tantalum-oxygen systems.
As an insulating lithium oxide, this material is primarily investigated for its potential utility in solid-state ionics and as a dielectric component. Its stability and well-defined structural characteristics allow researchers to explore its behavior in high-performance electrochemical environments where insulating properties are required for device integrity.
Key Properties
Cross-validated computational properties for Li5TaO5, 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 Li5TaO5. 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 Li5TaO5, 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. |
|---|---|---|---|---|---|
| — | — | 3.97 | 0.0000 | -2.534 | — |
| C2/m (No. 12) | monoclinic | 3.71 | 0.0000 | -6.849 | 4.63 |
| C2/m (No. 12) | monoclinic | 3.78 | 0.0201 | -2.545 | — |
| C2/c (No. 15) | monoclinic | 3.90 | 0.0277 | -6.821 | 4.15 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.55 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.25 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.65 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.15 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.34 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.43 |
Applications
Where Li5TaO5 is used.
Frequently Asked Questions
Common questions about Li5TaO5, answered from cross-validated data.
What is Li5TaO5?
Li5TaO5 is a thermodynamically stable, insulating lithium oxide compound used in materials research for its structural robustness and dielectric properties.
What is Li5TaO5 used for?
What is the band gap of Li5TaO5?
Is Li5TaO5 a metal, semiconductor, or insulator?
Is Li5TaO5 thermodynamically stable?
What is the crystal structure of Li5TaO5?
What is the density of Li5TaO5?
How many polymorphs of Li5TaO5 are known?
What elements does Li5TaO5 contain?
Where does the data for Li5TaO5 come from?
How It Compares
Within the lithium oxides class.
Unlike the electrochemically active cathode materials in its class, such as LiCoO2, LiNiO2, or LiMn2O4, which are designed for reversible lithium intercalation, Li5TaO5 functions as a stable, wide-gap insulator. It shares more structural commonality with dielectric or structural lithium oxides like Li4SiO4 rather than the transition-metal-rich oxides that dominate battery electrode applications.
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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