NdCoO3
Neodymium cobaltite · NdCoO3
NdCoO3 is a stable, semiconducting neodymium-based cobalt oxide used primarily as a catalyst for oxygen-evolution reactions.
About Neodymium cobaltite
Neodymium cobaltite is a thermodynamically stable oxide that functions as a semiconducting material. Its electronic structure makes it a compelling candidate for electrochemical processes, particularly those involving oxygen-evolution catalysis where stability and charge transport are critical factors for performance.
This compound is part of a broader family of transition metal oxides that are essential for developing efficient catalysts. By leveraging its stable crystal structure, researchers utilize this material to facilitate complex surface reactions, contributing to the advancement of sustainable energy conversion technologies.
Key Properties
Cross-validated computational properties for Neodymium cobaltite, aggregated across 2 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 NdCoO3. 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 NdCoO3, 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 | 1.23 | 0.0000 | -7.870 | 7.68 |
| Pnma (No. 62) | orthorhombic | 0.20 | 0.0000 | -2.447 | — |
| — | — | 0.00 | 0.0111 | -2.448 | — |
| Pnma (No. 62) | orthorhombic | 0.20 | 0.0120 | -2.435 | — |
| — | — | 0.00 | 0.0138 | -2.445 | — |
| — | — | 0.00 | 0.0144 | -2.445 | — |
| — | — | 0.00 | 0.0147 | -2.445 | — |
| — | — | 0.00 | 0.0292 | -2.430 | — |
| Pm-3m (No. 221) | cubic | 0.79 | 0.0782 | -7.792 | 7.59 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0785 | -2.368 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0924 | -2.354 | — |
| — | — | 0.00 | 0.0975 | -2.362 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting NdCoO3.
Applications
Where Neodymium cobaltite is used.
Frequently Asked Questions
Common questions about Neodymium cobaltite, answered from cross-validated data.
What is NdCoO3?
NdCoO3 is a stable, semiconducting neodymium-based cobalt oxide used primarily as a catalyst for oxygen-evolution reactions.
What is NdCoO3 used for?
What is the band gap of NdCoO3?
Is NdCoO3 a metal, semiconductor, or insulator?
Is NdCoO3 thermodynamically stable?
What is the crystal structure of NdCoO3?
What is the density of NdCoO3?
How many polymorphs of NdCoO3 are known?
How is NdCoO3 synthesized?
What elements does NdCoO3 contain?
Where does the data for NdCoO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the class of oxide oxygen-evolution catalysts, NdCoO3 shares structural similarities with other perovskite-related materials like LaCoO3 or LaNiO3, yet it is distinguished by the unique influence of the neodymium cation on its electronic properties. Unlike the layered structures found in LiCoO2 or LiMn2O4, this compound maintains a more rigid framework that offers distinct advantages for catalytic durability in harsh electrochemical 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)
- 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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