PtN2
platinum dinitride · platinum nitride
Platinum dinitride is a semiconducting compound of platinum and nitrogen that is frequently studied for its diverse structural phases despite its inherent thermodynamic instability.
About platinum dinitride
Platinum dinitride is a binary compound composed of platinum and nitrogen. It exhibits semiconducting electronic behavior, positioning it as an interesting subject for studies into the electronic properties of transition metal nitrides.
While it has been the subject of extensive structural investigation with numerous reported configurations, it is characterized as being thermodynamically unstable relative to its elemental constituents. This metastability makes it a challenging but significant material for high-pressure synthesis research.
Key Properties
Cross-validated computational properties for platinum dinitride, 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 PtN2. 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 PtN2, 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. |
|---|---|---|---|---|---|
| Pa-3 (No. 205) | cubic | 1.33 | 0.2148 | -23.034 | 12.84 |
| Pnnm (No. 58) | orthorhombic | 0.59 | 0.2536 | -22.995 | 12.61 |
| — | — | 1.60 | 0.3133 | 0.313 | — |
| Pa-3 (No. 205) | cubic | 1.49 | 0.3371 | 0.327 | — |
| Pa-3 (No. 205) | cubic | 1.49 | 0.3371 | 0.327 | — |
| Pa-3 (No. 205) | cubic | 1.49 | 0.3371 | 0.327 | — |
| — | — | 0.88 | 0.3524 | 0.352 | — |
| Pnnm (No. 58) | orthorhombic | 1.10 | 0.3904 | 0.380 | — |
| Pnnm (No. 58) | orthorhombic | 1.10 | 0.3904 | 0.380 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.6823 | -22.566 | 10.56 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.6880 | -22.560 | 10.54 |
| P-6m2 (No. 187) | hexagonal | 0.15 | 0.8534 | 0.843 | — |
Applications
Where platinum dinitride is used.
Frequently Asked Questions
Common questions about platinum dinitride, answered from cross-validated data.
What is PtN2?
Platinum dinitride is a semiconducting compound of platinum and nitrogen that is frequently studied for its diverse structural phases despite its inherent thermodynamic instability.
What is PtN2 used for?
What is the band gap of PtN2?
Is PtN2 a metal, semiconductor, or insulator?
Is PtN2 thermodynamically stable?
What is the crystal structure of PtN2?
What is the density of PtN2?
How many polymorphs of PtN2 are known?
What elements does PtN2 contain?
Where does the data for PtN2 come from?
How It Compares
As a notable transition metal nitride, platinum dinitride serves as a primary example of the complex structural landscape found in platinum-nitrogen systems, where the interplay between metal-metal bonding and covalent nitrogen networks dictates its unique, albeit metastable, physical behavior.
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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