DyNiO3
DyNiO3 is a thermodynamically stable metallic oxide utilized in the study and development of oxygen-evolution catalysts.
About DyNiO3
DyNiO3 is a metallic oxide belonging to the rare-earth nickelate family, recognized for its thermodynamic stability on the convex hull. Its electronic structure facilitates efficient charge transfer, making it a subject of interest for advanced electrochemical processes.
As a member of the oxygen-evolution catalyst class, this compound plays a vital role in developing materials for sustainable energy applications. Its structural integrity and metallic nature allow it to serve as a robust candidate for catalyzing critical chemical reactions in energy storage and conversion systems.
Key Properties
Cross-validated computational properties for DyNiO3, 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 DyNiO3. 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 DyNiO3, 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 | -2.436 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -7.550 | 8.54 |
| — | — | 0.00 | 0.0510 | -2.409 | — |
| — | — | 0.55 | 0.0638 | -2.396 | — |
| — | — | 0.00 | 0.0945 | -2.365 | — |
| — | — | 0.00 | 0.0951 | -2.365 | — |
| — | — | 0.00 | 0.1015 | -2.358 | — |
| — | — | 0.00 | 0.1374 | -2.322 | — |
| — | — | 0.00 | 0.2361 | -2.224 | — |
| — | — | 0.00 | 0.2402 | -2.219 | — |
| — | — | 0.00 | 0.2515 | -2.208 | — |
| — | — | 0.00 | 0.2518 | -2.208 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting DyNiO3.
Applications
Where DyNiO3 is used.
Frequently Asked Questions
Common questions about DyNiO3, answered from cross-validated data.
What is DyNiO3?
DyNiO3 is a thermodynamically stable metallic oxide utilized in the study and development of oxygen-evolution catalysts.
What is DyNiO3 used for?
What is the band gap of DyNiO3?
Is DyNiO3 a metal, semiconductor, or insulator?
Is DyNiO3 thermodynamically stable?
What is the crystal structure of DyNiO3?
How many polymorphs of DyNiO3 are known?
How is DyNiO3 synthesized?
What elements does DyNiO3 contain?
Where does the data for DyNiO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse group of oxygen-evolution catalysts, DyNiO3 occupies a distinct position compared to structural counterparts like LaNiO3. While both share the nickelate framework, the inclusion of dysprosium influences its structural stability and electronic behavior differently than the more common lanthanum-based variants or simple binary oxides like NiO.
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)
- 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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