PdN2
PdN2 is a metastable semiconducting palladium nitride compound that serves as a key subject for research into complex nitrogen-rich materials.
About PdN2
PdN2 is a metastable binary compound composed of palladium and nitrogen. As a semiconducting material, it represents a fascinating intersection of transition metal chemistry and nitrogen-rich frameworks, drawing significant interest for its structural complexity under varying conditions. Its existence as a metastable phase highlights the intricate bonding environments possible within metal-nitrogen systems. Because of its electronic nature, researchers study this compound to understand how nitrogen coordination influences the band structure of transition metal nitrides. It serves as a critical model for exploring the synthesis and stability of high-energy-density materials in the laboratory.
Key Properties
Cross-validated computational properties for PdN2, 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 PdN2. 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 PdN2, 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 | 0.0961 | -13.643 | 4.00 |
| Pa-3 (No. 205) | cubic | 0.60 | 0.2371 | -13.502 | 6.59 |
| — | — | 0.40 | 0.3407 | 0.341 | — |
| Immm (No. 71) | orthorhombic | 0.00 | 0.3437 | 0.333 | — |
| Pa-3 (No. 205) | cubic | 0.14 | 0.3919 | 0.382 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 1.4172 | -12.322 | 7.26 |
| Fm-3m (No. 225) | cubic | 0.00 | 1.5273 | 1.517 | — |
| — | — | 0.00 | 1.5876 | 1.588 | — |
| — | — | 0.00 | 2.6607 | 2.661 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 1.91 |
| Pc (No. 7) | monoclinic | — | — | — | 6.97 |
| Cm (No. 8) | monoclinic | — | — | — | 7.86 |
Applications
Where PdN2 is used.
Frequently Asked Questions
Common questions about PdN2, answered from cross-validated data.
What is PdN2?
PdN2 is a metastable semiconducting palladium nitride compound that serves as a key subject for research into complex nitrogen-rich materials.
What is PdN2 used for?
What is the band gap of PdN2?
Is PdN2 a metal, semiconductor, or insulator?
Is PdN2 thermodynamically stable?
What is the crystal structure of PdN2?
What is the density of PdN2?
How many polymorphs of PdN2 are known?
What elements does PdN2 contain?
Where does the data for PdN2 come from?
How It Compares
As a unique member of the transition metal nitride family, PdN2 is notable for its extensive structural diversity, with a vast number of reported configurations across major databases. While many nitrides are studied for their hardness or catalytic potential, this compound is primarily significant for its role in fundamental studies of metastable phases and its distinct semiconducting behavior compared to more metallic or insulating counterparts.
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)
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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