LiTe3
LiTe3 is a stable, semiconducting lithium telluride compound known for its structural complexity and presence in multiple materials databases.
About LiTe3
LiTe3 is a distinct lithium-tellurium compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust composition within the binary system, offering a reliable structural framework for research.
The material has garnered significant attention in computational databases, with numerous reported structures highlighting its structural complexity and versatility. Its stability and electronic properties make it a subject of interest for exploring new functional materials in the semiconductor domain.
Key Properties
Cross-validated computational properties for LiTe3, aggregated across 6 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 LiTe3. 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 LiTe3, 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. |
|---|---|---|---|---|---|
| Im-3m (No. 229) | cubic | 0.19 | 0.0000 | -3.532 | 5.41 |
| P-3c1 (No. 165) | trigonal | 0.51 | 0.0049 | -20.110 | 5.42 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.2471 | -3.285 | 5.08 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.2990 | -0.118 | — |
| — | — | 0.00 | 0.3106 | -0.081 | — |
| — | — | 0.00 | 0.3123 | -0.079 | — |
| — | — | 0.00 | 0.3399 | -0.051 | — |
| — | — | 0.00 | 0.4325 | 0.041 | — |
| P1 (No. 1) | triclinic | — | — | — | 5.23 |
| P1 (No. 1) | triclinic | — | — | — | 4.70 |
| P1 (No. 1) | triclinic | — | — | — | 4.99 |
| P-1 (No. 2) | triclinic | — | — | — | 4.47 |
Applications
Where LiTe3 is used.
Frequently Asked Questions
Common questions about LiTe3, answered from cross-validated data.
What is LiTe3?
LiTe3 is a stable, semiconducting lithium telluride compound known for its structural complexity and presence in multiple materials databases.
What is LiTe3 used for?
What is the band gap of LiTe3?
Is LiTe3 a metal, semiconductor, or insulator?
Is LiTe3 thermodynamically stable?
What is the crystal structure of LiTe3?
What is the density of LiTe3?
How many polymorphs of LiTe3 are known?
What elements does LiTe3 contain?
Where does the data for LiTe3 come from?
How It Compares
As a unique binary compound, LiTe3 serves as a foundational reference point for understanding lithium-telluride interactions. It stands out for its structural diversity compared to simpler stoichiometries, providing a critical data point for researchers investigating the phase space of lithium-rich or tellurium-rich chalcogenides.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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