LiLaTiO4
LiLaTiO4 is a metastable, semiconducting titanate compound investigated for its potential utility in electrochemical energy storage applications.
About LiLaTiO4
LiLaTiO4 is a complex titanate characterized by its semiconducting electronic nature. As a member of the titanate anode class, it represents a specialized material system that has been documented across multiple structural configurations in materials databases.
While identified as a metastable phase, this compound remains a subject of scientific interest for its potential in electrochemical applications. Its unique arrangement of lithium, lanthanum, and titanium ions offers a distinct structural framework for investigating ion transport and redox behavior in energy storage devices.
Key Properties
Cross-validated computational properties for LiLaTiO4, 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 LiLaTiO4. 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 LiLaTiO4, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 2.31 | 0.0236 | -3.292 | — |
| P4/nmm (No. 129) | tetragonal | 2.26 | 0.0288 | -8.385 | 4.86 |
| — | — | 2.24 | 0.0359 | -3.265 | — |
| P4/nmm (No. 129) | tetragonal | — | — | — | 5.05 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 4.86 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 4.98 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 4.96 |
Applications
Where LiLaTiO4 is used.
Frequently Asked Questions
Common questions about LiLaTiO4, answered from cross-validated data.
What is LiLaTiO4?
LiLaTiO4 is a metastable, semiconducting titanate compound investigated for its potential utility in electrochemical energy storage applications.
What is LiLaTiO4 used for?
What is the band gap of LiLaTiO4?
Is LiLaTiO4 a metal, semiconductor, or insulator?
Is LiLaTiO4 thermodynamically stable?
What is the crystal structure of LiLaTiO4?
How many polymorphs of LiLaTiO4 are known?
What elements does LiLaTiO4 contain?
Where does the data for LiLaTiO4 come from?
How It Compares
Within the titanate anodes class.
Within the broader family of titanate anodes, LiLaTiO4 occupies a niche position compared to more conventional lithium-based titanates like Li2TiO3. While many class members are optimized for high-capacity cycling, the inclusion of lanthanum in this structure differentiates it from the simpler alkali-metal titanates, providing a unique chemical environment that contrasts with the structural stability and common usage profiles of compounds like Li2Ti3O7.
Related Compounds
Other Titanate Anodes in the database.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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