Nd2NiO4
neodymium nickelate · Nd214
Nd2NiO4 is a metastable, semiconducting oxide material primarily utilized in research for oxygen-evolution catalysis and electrochemical energy conversion.
About neodymium nickelate
Nd2NiO4 is a semiconducting oxide that belongs to the Ruddlesden-Popper family of materials. Its unique structural configuration allows for significant oxygen mobility, making it a subject of interest for electrochemical applications where efficient gas exchange is required.
As a metastable phase, this compound offers distinct reactivity profiles compared to more stable perovskite oxides. Its ability to facilitate oxygen-evolution reactions positions it as a specialized candidate for research into high-performance catalytic systems and solid-state energy storage.
Key Properties
Cross-validated computational properties for neodymium nickelate, aggregated across 5 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 Nd2NiO4. 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 Nd2NiO4, 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. |
|---|---|---|---|---|---|
| — | — | 1.66 | 0.0532 | -2.888 | — |
| — | — | 1.83 | 0.0554 | -2.885 | — |
| P42/ncm (No. 138) | tetragonal | 0.00 | 0.0703 | -7.994 | 7.23 |
| Cmce (No. 64) | orthorhombic | 1.31 | 0.0740 | -7.991 | 7.28 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0753 | -2.752 | — |
| — | — | 0.56 | 0.0780 | -2.863 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.1051 | -7.959 | 7.41 |
| Immm (No. 71) | orthorhombic | 0.71 | 0.1161 | -7.948 | 7.19 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.2070 | -7.858 | 7.06 |
| — | — | 2.08 | 0.3892 | -2.552 | — |
| P42/ncm (No. 138) | tetragonal | — | — | — | 7.52 |
| Cmce (No. 64) | orthorhombic | — | — | — | 7.82 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Nd2NiO4.
Applications
Where neodymium nickelate is used.
Frequently Asked Questions
Common questions about neodymium nickelate, answered from cross-validated data.
What is Nd2NiO4?
Nd2NiO4 is a metastable, semiconducting oxide material primarily utilized in research for oxygen-evolution catalysis and electrochemical energy conversion.
What is Nd2NiO4 used for?
What is the band gap of Nd2NiO4?
Is Nd2NiO4 a metal, semiconductor, or insulator?
Is Nd2NiO4 thermodynamically stable?
What is the crystal structure of Nd2NiO4?
What is the density of Nd2NiO4?
How many polymorphs of Nd2NiO4 are known?
How is Nd2NiO4 synthesized?
What elements does Nd2NiO4 contain?
Where does the data for Nd2NiO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxide oxygen-evolution catalysts, Nd2NiO4 is structurally related to La2NiO4, sharing the characteristic layered architecture that distinguishes it from the simpler cubic structures of NiO or the complex spinel arrangements of LiMn2O4. While materials like LaNiO3 exhibit metallic character, Nd2NiO4 maintains a semiconducting nature that influences its specific catalytic activity and performance in electrochemical environments.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- 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)
- 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)
- 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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