Ni2P
dinickel phosphide · nickel phosphide
Ni2P is a metallic nickel phosphide compound widely researched for its role as a stable and efficient catalyst in industrial and electrochemical applications.
About dinickel phosphide
Ni2P is a metallic transition-metal phosphide that serves as a robust catalyst in various chemical transformations. Its electronic structure, characterized by a lack of a band gap, facilitates efficient charge transfer, making it a subject of significant interest in electrocatalysis and industrial synthesis. The material is thermodynamically stable, existing near the hull, which supports its viability for practical applications.
Due to its favorable structural properties and high degree of experimental characterization, Ni2P is frequently investigated for its catalytic activity in hydrogen evolution and hydrotreating processes. Its ability to maintain structural integrity under reaction conditions positions it as a reliable candidate for developing high-performance catalytic materials.
Key Properties
Cross-validated computational properties for dinickel phosphide, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Ni2P. 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 Ni2P, 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. |
|---|---|---|---|---|---|
| P-62m (No. 189) | hexagonal | 0.00 | 0.0022 | -11.462 | 7.55 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.24 |
| P2/m (No. 10) | Monoclinic | — | — | — | 4.24 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.71 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.87 |
| No. 0 | unknown | — | — | — | 1.21 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 3.08 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.98 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.75 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.90 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.50 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.29 |
Applications
Where dinickel phosphide is used.
Frequently Asked Questions
Common questions about dinickel phosphide, answered from cross-validated data.
What is Ni2P?
Ni2P is a metallic nickel phosphide compound widely researched for its role as a stable and efficient catalyst in industrial and electrochemical applications.
What is Ni2P used for?
What is the band gap of Ni2P?
Is Ni2P a metal, semiconductor, or insulator?
Is Ni2P thermodynamically stable?
What is the crystal structure of Ni2P?
What is the density of Ni2P?
How many polymorphs of Ni2P are known?
What elements does Ni2P contain?
Where does the data for Ni2P come from?
How It Compares
Within the transition-metal phosphide catalysts class.
Within the diverse family of transition-metal phosphides, Ni2P stands out for its high metallic conductivity compared to more complex or phosphorus-rich phases like NiP2 or CoP2. While phases such as FeP or CoP are widely studied for their magnetic and electronic properties, Ni2P is particularly valued for its specific surface reactivity and stability in catalytic environments, offering a distinct performance profile from its phosphide-rich counterparts.
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.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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