Nd2Pd2O5
Nd2Pd2O5 is a stable semiconducting oxide composed of neodymium, palladium, and oxygen.
About Nd2Pd2O5
Nd2Pd2O5 is a complex oxide featuring neodymium and palladium. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that maintains structural integrity under standard conditions.
The material exhibits semiconducting electronic characteristics, making it a subject of interest for researchers investigating the interplay between rare-earth elements and transition metals in solid-state systems. Its existence across multiple structural databases highlights its significance in the study of ternary oxide phases.
Key Properties
Cross-validated computational properties for Nd2Pd2O5, 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 Nd2Pd2O5. 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 Nd2Pd2O5, 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. |
|---|---|---|---|---|---|
| P42/m (No. 84) | tetragonal | 1.46 | 0.0000 | -7.463 | 7.96 |
| P42/m (No. 84) | tetragonal | 1.21 | 0.0000 | -2.334 | — |
| — | — | 0.00 | 0.3213 | -1.999 | — |
| — | — | 0.00 | 0.6881 | -1.632 | — |
| P42/m (No. 84) | tetragonal | — | — | — | 7.75 |
| P42/m (No. 84) | tetragonal | — | — | — | 8.02 |
| P42/m (No. 84) | tetragonal | — | — | — | 8.36 |
Applications
Where Nd2Pd2O5 is used.
Frequently Asked Questions
Common questions about Nd2Pd2O5, answered from cross-validated data.
What is Nd2Pd2O5?
Nd2Pd2O5 is a stable semiconducting oxide composed of neodymium, palladium, and oxygen.
What is Nd2Pd2O5 used for?
What is the band gap of Nd2Pd2O5?
Is Nd2Pd2O5 a metal, semiconductor, or insulator?
Is Nd2Pd2O5 thermodynamically stable?
What is the crystal structure of Nd2Pd2O5?
What is the density of Nd2Pd2O5?
How many polymorphs of Nd2Pd2O5 are known?
What elements does Nd2Pd2O5 contain?
Where does the data for Nd2Pd2O5 come from?
How It Compares
As a distinct ternary oxide, Nd2Pd2O5 serves as a unique reference point for understanding the chemical bonding and structural motifs possible within the neodymium-palladium-oxygen system. It occupies a stable position in the phase landscape, providing a foundational example of how these specific elements organize into semiconducting architectures.
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.
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