NiP3
NiP3 is a thermodynamically stable metallic nickel phosphide used as a catalyst in chemical and electrochemical processes.
About NiP3
NiP3 is a metallic transition-metal phosphide that occupies a stable position on the thermodynamic convex hull. Its robust structural integrity and electronic properties make it a subject of significant interest within the broader family of metal-phosphorus compounds used for catalytic applications. As a data-rich material with numerous reported structural configurations, NiP3 serves as a foundational component in the development of efficient catalytic systems. Its metallic character facilitates charge transfer, which is essential for its performance in various electrochemical and chemical transformation processes.
Key Properties
Cross-validated computational properties for NiP3, 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.
Reported Structures
Lowest-energy structures reported for NiP3, 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. |
|---|---|---|---|---|---|
| Im-3 (No. 204) | cubic | 0.00 | 0.0000 | -10.060 | 4.26 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.62 |
| Im-3 (No. 204) | — | — | — | — | — |
| — | — | — | — | — | 4.30 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.96 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.55 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.34 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.78 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.14 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.57 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.58 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.94 |
Applications
Where NiP3 is used.
Frequently Asked Questions
Common questions about NiP3, answered from cross-validated data.
What is NiP3?
NiP3 is a thermodynamically stable metallic nickel phosphide used as a catalyst in chemical and electrochemical processes.
What is NiP3 used for?
What is the band gap of NiP3?
Is NiP3 a metal, semiconductor, or insulator?
Is NiP3 thermodynamically stable?
What is the crystal structure of NiP3?
What is the density of NiP3?
How many polymorphs of NiP3 are known?
What elements does NiP3 contain?
Where does the data for NiP3 come from?
How It Compares
Within the transition-metal phosphide catalysts class.
Within the diverse class of transition-metal phosphides, NiP3 is distinguished by its high phosphorus content compared to more common phases like Ni2P or NiP. While many siblings in this group are utilized for their specific stoichiometric ratios in catalytic cycles, NiP3 represents a unique structural endpoint that offers different surface reactivity profiles compared to the more metal-rich nickel phosphides.
Related Compounds
Other Transition-Metal Phosphide 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.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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