La4NiO8
La4NiO8 is a metastable semiconducting oxide used in research for its potential as an oxygen-evolution catalyst.
About La4NiO8
La4NiO8 is a complex lanthanum nickel oxide that functions as a semiconductor. As a metastable phase, it represents a specialized configuration within the broader family of transition metal oxides, offering distinct coordination environments that influence its chemical reactivity. Its electronic character makes it a subject of interest for researchers investigating charge transport mechanisms in oxide-based catalysts. The material is primarily explored for its potential role in catalytic processes, specifically those involving oxygen evolution. Its structural complexity, evidenced by multiple reported configurations, highlights its sensitivity to synthesis conditions and its role in advanced materials research aimed at improving catalytic efficiency.
Key Properties
Cross-validated computational properties for La4NiO8, 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 La4NiO8. 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 La4NiO8, 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. |
|---|---|---|---|---|---|
| Cmmm (No. 65) | orthorhombic | 0.54 | 0.0219 | -3.060 | — |
| Cmmm (No. 65) | orthorhombic | 0.80 | 0.0886 | -8.107 | 6.81 |
| Cmmm (No. 65) | orthorhombic | — | — | — | 6.81 |
| Cmmm (No. 65) | orthorhombic | — | — | — | 6.90 |
| Cmmm (No. 65) | orthorhombic | — | — | — | 7.00 |
Applications
Where La4NiO8 is used.
Frequently Asked Questions
Common questions about La4NiO8, answered from cross-validated data.
What is La4NiO8?
La4NiO8 is a metastable semiconducting oxide used in research for its potential as an oxygen-evolution catalyst.
What is La4NiO8 used for?
What is the band gap of La4NiO8?
Is La4NiO8 a metal, semiconductor, or insulator?
Is La4NiO8 thermodynamically stable?
What is the crystal structure of La4NiO8?
How many polymorphs of La4NiO8 are known?
What elements does La4NiO8 contain?
Where does the data for La4NiO8 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxygen-evolution catalysts, La4NiO8 occupies a niche position compared to more common perovskite-related structures like LaNiO3 or the layered La2NiO4. While materials like LiCoO2 and LiNiO2 are widely utilized in established battery technologies, La4NiO8 is distinguished by its metastable nature, which provides a different structural landscape for exploring catalytic activity compared to the more thermodynamically robust members of the group.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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