NiP
nickel monophosphide · nickel phosphide
NiP is a metallic nickel-phosphorus compound frequently investigated for its potential as a durable and efficient catalyst in electrochemical applications.
About nickel monophosphide
NiP is a metallic transition-metal phosphide characterized by its robust electronic properties. As a near-hull phase, it is considered highly synthesizable and serves as a significant candidate for catalytic research where metallic conductivity is essential for efficient charge transfer.
This material is primarily utilized in the development of high-performance electrocatalysts. Its ability to facilitate complex chemical transformations makes it a subject of intense study for sustainable energy conversion technologies, particularly in processes requiring stable and active surfaces.
Key Properties
Cross-validated computational properties for nickel monophosphide, aggregated across 6 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 NiP. 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 NiP, 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. |
|---|---|---|---|---|---|
| Pbca (No. 61) | orthorhombic | 0.00 | 0.0000 | -0.423 | — |
| Pbca (No. 61) | orthorhombic | 0.00 | 0.0036 | -0.419 | — |
| Cmc21 (No. 36) | orthorhombic | 0.00 | 0.0061 | -0.417 | — |
| Pbca (No. 61) | orthorhombic | 0.00 | 0.0161 | -10.945 | 5.97 |
| — | — | 0.00 | 0.0167 | -0.561 | — |
| — | — | 0.00 | 0.0214 | -0.556 | — |
| Cmc21 (No. 36) | orthorhombic | 0.00 | 0.0237 | -10.937 | 6.02 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0273 | -10.934 | 6.05 |
| Cmc21 (No. 36) | orthorhombic | 0.00 | 0.0448 | -10.916 | 6.09 |
| — | — | 0.00 | 0.0772 | -0.500 | — |
| — | — | 0.00 | 0.1175 | -0.460 | — |
| — | — | 0.00 | 0.2224 | -0.355 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting NiP.
Applications
Where nickel monophosphide is used.
Frequently Asked Questions
Common questions about nickel monophosphide, answered from cross-validated data.
What is NiP?
NiP is a metallic nickel-phosphorus compound frequently investigated for its potential as a durable and efficient catalyst in electrochemical applications.
What is NiP used for?
What is the band gap of NiP?
Is NiP a metal, semiconductor, or insulator?
Is NiP thermodynamically stable?
What is the crystal structure of NiP?
How many polymorphs of NiP are known?
How is NiP synthesized?
What elements does NiP contain?
Where does the data for NiP come from?
How It Compares
Within the transition-metal phosphide catalysts class.
Within the diverse family of transition-metal phosphides, NiP occupies a distinct position alongside Ni2P and NiP2. While Ni2P is often highlighted for its specific catalytic activity in hydroprocessing, NiP offers a different stoichiometry that influences its structural stability and surface reactivity, providing researchers with a unique metallic platform compared to the more phosphorus-rich NiP2 or the iron-based counterparts like FeP and FeP2.
Related Compounds
Other Transition-Metal Phosphide Catalysts in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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