NbPd2
NbPd2 is a stable, metallic alloy composed of niobium and palladium that is primarily studied for its potential as a catalyst.
About NbPd2
NbPd2 is a metallic intermetallic compound belonging to the platinum-group alloy catalyst family. Its position on the convex hull indicates high thermodynamic stability, making it a robust candidate for materials science applications where structural integrity is paramount.
As a data-rich material with numerous reported structures, it serves as a critical subject for understanding the interplay between niobium and palladium. Its metallic nature facilitates efficient electron transport, which is essential for its potential performance in specialized catalytic environments.
Key Properties
Cross-validated computational properties for NbPd2, aggregated across 4 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 NbPd2. 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 NbPd2, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.00 | 0.0000 | -23.970 | 10.76 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 6.40 |
| C2/m (No. 12) | Monoclinic | — | — | — | 9.66 |
| C2/c (No. 15) | Monoclinic | — | — | — | 12.25 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 7.73 |
| C2/c (No. 15) | Monoclinic | — | — | — | 10.38 |
| P-1 (No. 2) | Triclinic | — | — | — | 7.83 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 5.97 |
| C2/m (No. 12) | Monoclinic | — | — | — | 10.53 |
| C2/m (No. 12) | Monoclinic | — | — | — | 9.35 |
| C2/m (No. 12) | Monoclinic | — | — | — | 8.20 |
| No. 0 | unknown | — | — | — | 2.81 |
Applications
Where NbPd2 is used.
Frequently Asked Questions
Common questions about NbPd2, answered from cross-validated data.
What is NbPd2?
NbPd2 is a stable, metallic alloy composed of niobium and palladium that is primarily studied for its potential as a catalyst.
What is NbPd2 used for?
What is the band gap of NbPd2?
Is NbPd2 a metal, semiconductor, or insulator?
Is NbPd2 thermodynamically stable?
What is the crystal structure of NbPd2?
What is the density of NbPd2?
How many polymorphs of NbPd2 are known?
What elements does NbPd2 contain?
Where does the data for NbPd2 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse group of platinum-group alloys, NbPd2 distinguishes itself through its exceptional thermodynamic stability compared to more volatile or metastable counterparts like BaPd or LaRh. While many members of this class are investigated for specific surface reactivity, NbPd2 is notable for the depth of structural documentation available, providing a more predictable baseline for catalytic studies than less-characterized siblings like GeRu.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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