LaNiO3
Lanthanum nickelate · LNO
LaNiO3 is a thermodynamically stable, semiconducting lanthanum nickel oxide used primarily as a catalyst for oxygen-evolution reactions.
About Lanthanum nickelate
LaNiO3 is a prominent member of the transition metal oxide family, characterized by its semiconducting electronic nature and high thermodynamic stability. As a material residing on the convex hull, it represents a robust structural configuration that is highly sought after for catalytic applications.
This compound plays a critical role in oxygen-evolution processes, where its specific electronic environment facilitates efficient surface reactions. Its structural versatility, evidenced by numerous reported configurations, makes it a subject of significant interest for researchers developing next-generation electrochemical energy devices.
Key Properties
Cross-validated computational properties for Lanthanum nickelate, 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 LaNiO3. 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 LaNiO3, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 0.00 | 0.0000 | -7.584 | 7.24 |
| R-3c (No. 167) | trigonal | 0.00 | 0.0000 | -2.433 | — |
| R-3c (No. 167) | trigonal | 0.00 | 0.0000 | -2.433 | — |
| R-3c (No. 167) | trigonal | 0.00 | 0.0000 | -2.433 | — |
| R-3c (No. 167) | trigonal | 0.00 | 0.0000 | -2.433 | — |
| R-3c (No. 167) | trigonal | 0.00 | 0.0000 | -2.433 | — |
| R-3c (No. 167) | trigonal | 0.00 | 0.0001 | -2.433 | — |
| R-3c (No. 167) | trigonal | 0.00 | 0.0007 | -7.584 | 7.25 |
| P-1 (No. 2) | triclinic | 0.36 | 0.0206 | -7.564 | 7.00 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0359 | -7.549 | 7.11 |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.0443 | -7.540 | 7.08 |
| — | — | 0.00 | 0.0464 | -2.377 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting LaNiO3.
Applications
Where Lanthanum nickelate is used.
Patent Landscape
2 patents reference LaNiO3 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 9412485 | LaNiO3 thin film-forming composition and method of forming LaNiO3 thin film using the same | — | — |
| 7083869 | Methods of forming LaNiO3 conductive layers, ferro-electric devices with LaNiO3 layers, and precursor formatio | — | — |
Frequently Asked Questions
Common questions about Lanthanum nickelate, answered from cross-validated data.
What is LaNiO3?
LaNiO3 is a thermodynamically stable, semiconducting lanthanum nickel oxide used primarily as a catalyst for oxygen-evolution reactions.
What is LaNiO3 used for?
What is the band gap of LaNiO3?
Is LaNiO3 a metal, semiconductor, or insulator?
Is LaNiO3 thermodynamically stable?
What is the crystal structure of LaNiO3?
How many polymorphs of LaNiO3 are known?
How is LaNiO3 synthesized?
What elements does LaNiO3 contain?
Where does the data for LaNiO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the class of oxide oxygen-evolution catalysts, LaNiO3 distinguishes itself from siblings like LaMnO3 and LaFeO3 through its unique nickel-based electronic structure. While materials like LiNiO2 are frequently utilized in battery cathodes, LaNiO3 is specifically valued for its stability and catalytic activity in oxygen-related electrochemical pathways, offering a distinct performance profile compared to simple binary oxides like NiO.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts 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)
- 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.
Analyze LaNiO3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →