NdNiO3
Neodymium nickelate · NdNiO3
NdNiO3 is a metallic neodymium nickelate oxide that serves as a stable and efficient catalyst for oxygen-evolution reactions.
About Neodymium nickelate
NdNiO3 is a complex oxide that functions as a metallic catalyst within the oxygen-evolution reaction framework. Its position on the thermodynamic convex hull ensures structural robustness, making it a reliable candidate for electrochemical applications where stability is paramount. The material is characterized by a high degree of structural diversity, as evidenced by its presence across multiple crystallographic databases. This stability and metallic nature facilitate efficient charge transfer, which is essential for high-performance catalytic processes. Researchers utilize this compound to explore the intersection of transition metal oxide chemistry and energy conversion technologies.
Key Properties
Cross-validated computational properties for Neodymium 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 NdNiO3. 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 NdNiO3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -7.504 | 7.55 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -2.353 | — |
| — | — | 0.00 | 0.0419 | -2.328 | — |
| — | — | 0.00 | 0.0442 | -2.326 | — |
| — | — | 0.00 | 0.0505 | -2.320 | — |
| — | — | 0.00 | 0.0518 | -2.318 | — |
| — | — | 0.00 | 0.0525 | -2.318 | — |
| — | — | 0.00 | 0.0597 | -2.310 | — |
| — | — | 0.00 | 0.0623 | -2.308 | — |
| — | — | 0.00 | 0.0634 | -2.307 | — |
| — | — | 0.00 | 0.0939 | -2.276 | — |
| — | — | 0.00 | 0.1078 | -2.262 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting NdNiO3.
Applications
Where Neodymium nickelate is used.
Frequently Asked Questions
Common questions about Neodymium nickelate, answered from cross-validated data.
What is NdNiO3?
NdNiO3 is a metallic neodymium nickelate oxide that serves as a stable and efficient catalyst for oxygen-evolution reactions.
What is NdNiO3 used for?
What is the band gap of NdNiO3?
Is NdNiO3 a metal, semiconductor, or insulator?
Is NdNiO3 thermodynamically stable?
What is the crystal structure of NdNiO3?
What is the density of NdNiO3?
How many polymorphs of NdNiO3 are known?
How is NdNiO3 synthesized?
What elements does NdNiO3 contain?
Where does the data for NdNiO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the broader family of nickel-based oxides and perovskite-related catalysts, NdNiO3 stands out for its metallic character compared to the insulating behavior of simple oxides like NiO. While it shares structural similarities with the perovskite LaNiO3, the inclusion of neodymium influences its lattice parameters and electronic environment, offering a distinct alternative to lithium-based intercalation materials such as LiNiO2 or LiCoO2 in catalytic environments.
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.
- 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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