PdN2
Palladium dinitride is a high-pressure synthesized inorganic compound composed of palladium and nitrogen. It is primarily studied for its structural properties and potential as a high-energy density material.
NPd
Overview
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.
0.60 eV
Range across DFT structures
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.
0.096 eV/atom
Best (lowest) across sources
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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
159
3 databases, 25 space groups
Crystallography
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 |
| Fm-3m (No. 225) | cubic | 0.00 | 1.4172 | -12.322 | 7.26 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.78 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 7.83 |
| C2/c (No. 15) | Monoclinic | — | — | — | 6.22 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.32 |
| C2/c (No. 15) | Monoclinic | — | — | — | 5.80 |
| Immm (No. 71) | Orthorhombic | — | — | — | 4.00 |
| Immm (No. 71) | Orthorhombic | — | — | — | 4.22 |
| Immm (No. 71) | Orthorhombic | — | — | — | 4.02 |
| P1 (No. 1) | Triclinic | — | — | — | 8.37 |
Uses
Applications
Where PdN2 is used.
High-pressure materials researchFundamental solid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about PdN2, answered from cross-validated data.
What is PdN2?
Palladium dinitride is a high-pressure synthesized inorganic compound composed of palladium and nitrogen. It is primarily studied for its structural properties and potential as a high-energy density material.
More questions
What is PdN2 used for?
PdN2 is used in high-pressure materials research and fundamental solid-state chemistry studies.
What is the band gap of PdN2?
PdN2 has a DFT-computed band gap of 0.60 eV across 159 reported structures.
Is PdN2 a metal, semiconductor, or insulator?
With a band gap up to 0.60 eV it is a semiconductor.
Is PdN2 thermodynamically stable?
PdN2 has a lowest energy above hull of 0.096 eV/atom (metastable).
What is the crystal structure of PdN2?
The lowest-energy reported polymorph of PdN2 is orthorhombic symmetry, space group Immm (No. 71).
What is the density of PdN2?
The computed density of the ground-state structure of PdN2 is 4.00 g/cm³.
How many polymorphs of PdN2 are known?
159 structures of PdN2 are reported across 3 databases, spanning 25 distinct space groups.
What elements does PdN2 contain?
PdN2 contains N and Pd (2 elements).
Where does the data for PdN2 come from?
PdN2 data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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