NdMnO3
NdMnO3 is a thermodynamically stable, semiconducting perovskite oxide utilized for its catalytic activity in oxygen-evolution reactions.
About NdMnO3
NdMnO3 is a semiconducting oxide that functions as an effective catalyst for the oxygen-evolution reaction. Its thermodynamic stability on the convex hull makes it a robust candidate for applications requiring long-term material integrity in electrochemical environments.
This compound belongs to the broader family of perovskite-structured oxides, which are highly valued for their tunable electronic properties. By leveraging the interplay between the neodymium and manganese sites, researchers utilize this material to facilitate efficient charge transfer during catalytic processes.
Key Properties
Cross-validated computational properties for NdMnO3, 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 NdMnO3. 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 NdMnO3, 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 | 1.90 | 0.0000 | -8.718 | 6.97 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -2.817 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0113 | -8.707 | 6.68 |
| — | — | 0.00 | 0.0374 | -2.886 | — |
| — | — | 0.00 | 0.0540 | -2.869 | — |
| — | — | 0.00 | 0.0640 | -2.860 | — |
| — | — | 0.00 | 0.0643 | -2.859 | — |
| — | — | 0.00 | 0.0699 | -2.854 | — |
| — | — | 0.00 | 0.0860 | -2.837 | — |
| — | — | 0.00 | 0.0897 | -2.834 | — |
| — | — | 0.00 | 0.1616 | -2.762 | — |
| — | — | 0.00 | 0.1625 | -2.761 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting NdMnO3.
Applications
Where NdMnO3 is used.
Frequently Asked Questions
Common questions about NdMnO3, answered from cross-validated data.
What is NdMnO3?
NdMnO3 is a thermodynamically stable, semiconducting perovskite oxide utilized for its catalytic activity in oxygen-evolution reactions.
What is NdMnO3 used for?
What is the band gap of NdMnO3?
Is NdMnO3 a metal, semiconductor, or insulator?
Is NdMnO3 thermodynamically stable?
What is the crystal structure of NdMnO3?
What is the density of NdMnO3?
How many polymorphs of NdMnO3 are known?
How is NdMnO3 synthesized?
What elements does NdMnO3 contain?
Where does the data for NdMnO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the class of oxygen-evolution catalysts, NdMnO3 serves as a structural analog to LaMnO3, sharing the characteristic perovskite framework that defines many high-performance transition metal oxides. While materials like LiCoO2 and LiMn2O4 are primarily optimized for battery electrode applications, NdMnO3 is specifically distinguished by its stability and catalytic potential in water-splitting architectures compared to simpler binary oxides like NiO.
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)
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