Li4TeO5
Li4TeO5 is a stable, semiconducting lithium tellurium oxide used in materials science research.
About Li4TeO5
Li4TeO5 is a thermodynamically stable member of the lithium oxide family that exhibits semiconducting electronic behavior. Its position on the convex hull suggests a robust structural configuration, making it an interesting candidate for materials research where stability is paramount.
As a complex oxide, it is primarily investigated for its potential utility in electrochemical applications. Its unique combination of lithium and tellurium within an oxygen framework provides a distinct chemical environment compared to simpler binary lithium oxides.
Key Properties
Cross-validated computational properties for Li4TeO5, 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 Li4TeO5. 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 Li4TeO5, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 3.80 | 0.0000 | -5.656 | 4.33 |
| — | — | 3.01 | 0.0000 | -1.969 | — |
| P-1 (No. 2) | triclinic | 2.83 | 0.0000 | -1.915 | — |
| P-1 (No. 2) | triclinic | 0.00 | 1.4698 | -4.186 | 4.08 |
| P-1 (No. 2) | triclinic | — | — | — | 4.29 |
| P-1 (No. 2) | triclinic | — | — | — | 4.22 |
| P-1 (No. 2) | triclinic | — | — | — | 4.09 |
| P-1 (No. 2) | triclinic | — | — | — | 4.34 |
Applications
Where Li4TeO5 is used.
Frequently Asked Questions
Common questions about Li4TeO5, answered from cross-validated data.
What is Li4TeO5?
Li4TeO5 is a stable, semiconducting lithium tellurium oxide used in materials science research.
What is Li4TeO5 used for?
What is the band gap of Li4TeO5?
Is Li4TeO5 a metal, semiconductor, or insulator?
Is Li4TeO5 thermodynamically stable?
What is the crystal structure of Li4TeO5?
What is the density of Li4TeO5?
How many polymorphs of Li4TeO5 are known?
What elements does Li4TeO5 contain?
Where does the data for Li4TeO5 come from?
How It Compares
Within the lithium oxides class.
Within the diverse class of lithium oxides, Li4TeO5 occupies a niche role distinct from the widely utilized cathode materials like LiCoO2 or LiMn2O4. While those transition metal-based oxides are optimized for high-capacity battery cycling, Li4TeO5 serves as a stable structural alternative that highlights the versatility of lithium-rich oxide chemistry compared to simpler compounds like Li2O.
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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