La3Ni2O7
La3Ni2O7 is a metallic lanthanum nickelate oxide that serves as a promising material for oxygen-evolution catalysis in electrochemical systems.
About La3Ni2O7
La3Ni2O7 is a metallic oxide belonging to the lanthanum nickelate family, characterized by its complex layered structure. Its electronic properties and near-hull thermodynamic stability suggest it is a viable candidate for advanced electrochemical applications where metallic conductivity is required for efficient charge transfer. As a member of the oxygen-evolution catalyst class, this compound is studied for its ability to facilitate critical electrochemical reactions. Its structural arrangement allows for the active participation of nickel sites, making it a subject of interest for researchers seeking to optimize catalytic performance in energy conversion technologies.
Key Properties
Cross-validated computational properties for La3Ni2O7, aggregated across 4 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 La3Ni2O7. 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 La3Ni2O7, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0244 | -7.907 | 6.91 |
| — | — | 0.00 | 0.0389 | -2.725 | — |
| — | — | 0.00 | 0.0489 | -2.715 | — |
| Cmcm (No. 63) | orthorhombic | — | — | — | 7.09 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 6.91 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 7.26 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 7.12 |
Synthesis Routes
Literature-extracted synthesis procedures targeting La3Ni2O7.
Applications
Where La3Ni2O7 is used.
Frequently Asked Questions
Common questions about La3Ni2O7, answered from cross-validated data.
What is La3Ni2O7?
La3Ni2O7 is a metallic lanthanum nickelate oxide that serves as a promising material for oxygen-evolution catalysis in electrochemical systems.
What is La3Ni2O7 used for?
What is the band gap of La3Ni2O7?
Is La3Ni2O7 a metal, semiconductor, or insulator?
Is La3Ni2O7 thermodynamically stable?
What is the crystal structure of La3Ni2O7?
What is the density of La3Ni2O7?
How many polymorphs of La3Ni2O7 are known?
How is La3Ni2O7 synthesized?
What elements does La3Ni2O7 contain?
Where does the data for La3Ni2O7 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the broad class of oxide catalysts, La3Ni2O7 occupies a distinct niche compared to simpler binary oxides like NiO or the more common layered lithium-based cathode materials such as LiCoO2. While it shares structural motifs with the perovskite-related LaNiO3 and the Ruddlesden-Popper phase La2NiO4, its unique stoichiometry provides a different electronic environment that may offer advantages in specific catalytic pathways.
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)
- 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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