LiLaO2
LiLaO2 is a wide-gap insulating lithium oxide that is considered thermodynamically accessible for synthesis.
About LiLaO2
LiLaO2 is a lithium-based oxide characterized by its wide-band-gap insulating electronic profile. Its position near the thermodynamic hull suggests that it is a viable candidate for synthesis and experimental investigation within the broader family of lithium-containing oxides.
This compound serves as a point of interest for researchers studying the structural diversity of ternary lithium oxides. Its stability and insulating nature make it a distinct subject for those exploring how lanthanum incorporation influences the lattice properties of lithium-based ceramics.
Key Properties
Cross-validated computational properties for LiLaO2, 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 LiLaO2. 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 LiLaO2, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 3.54 | 0.0145 | -7.366 | 4.82 |
| P21/c (No. 14) | monoclinic | 3.73 | 0.0230 | -7.358 | 5.56 |
| — | — | 4.11 | 0.0253 | -3.037 | — |
| P21/c (No. 14) | monoclinic | 3.77 | 0.0405 | -3.067 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 5.56 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.73 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.68 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.83 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.74 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.81 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiLaO2.
Applications
Where LiLaO2 is used.
Frequently Asked Questions
Common questions about LiLaO2, answered from cross-validated data.
What is LiLaO2?
LiLaO2 is a wide-gap insulating lithium oxide that is considered thermodynamically accessible for synthesis.
What is LiLaO2 used for?
What is the band gap of LiLaO2?
Is LiLaO2 a metal, semiconductor, or insulator?
Is LiLaO2 thermodynamically stable?
What is the crystal structure of LiLaO2?
What is the density of LiLaO2?
How many polymorphs of LiLaO2 are known?
How is LiLaO2 synthesized?
What elements does LiLaO2 contain?
Where does the data for LiLaO2 come from?
How It Compares
Within the lithium oxides class.
Unlike the highly active cathode materials LiCoO2 and LiNiO2 that dominate energy storage applications, LiLaO2 functions primarily as an insulating oxide. While it shares the fundamental lithium-oxygen framework found in Li2O or Li4SiO4, its electronic character and structural stability profile position it as a specialized material rather than a high-capacity electrochemical participant.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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