Ni3P
trinickel phosphide · nickel phosphide
Ni3P is a stable, metallic nickel phosphide compound frequently studied for its role in catalytic energy conversion processes.
About trinickel phosphide
Ni3P is a robust transition-metal phosphide that sits firmly on the thermodynamic convex hull, indicating high structural stability. Its metallic electronic character makes it an intriguing candidate for charge-transfer processes in electrochemical environments.
As a member of the nickel-phosphorus system, this compound is primarily investigated for its catalytic properties. Its structural integrity and electronic behavior are essential for researchers aiming to develop efficient, durable materials for energy-related chemical reactions.
Key Properties
Cross-validated computational properties for trinickel phosphide, aggregated across 5 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 Ni3P. 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 Ni3P, 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. |
|---|---|---|---|---|---|
| I-4 (No. 82) | tetragonal | 0.00 | 0.0000 | -0.405 | — |
| — | — | 0.00 | 0.0000 | -0.515 | — |
| I-4 (No. 82) | tetragonal | 0.00 | 0.0000 | -11.661 | 8.10 |
| I-4 (No. 82) | tetragonal | 0.00 | 0.0067 | -0.398 | — |
| I-4 (No. 82) | tetragonal | 0.00 | 0.0088 | -0.396 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.1893 | -0.216 | — |
| — | — | 0.00 | 0.1961 | -0.319 | — |
| — | — | 0.00 | 0.2074 | -0.308 | — |
| — | — | 0.00 | 0.2225 | -0.292 | — |
| — | — | 0.00 | 0.2558 | -0.259 | — |
| P1 (No. 1) | triclinic | — | — | — | 5.74 |
| P1 (No. 1) | triclinic | — | — | — | 6.10 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ni3P.
Applications
Where trinickel phosphide is used.
Frequently Asked Questions
Common questions about trinickel phosphide, answered from cross-validated data.
What is Ni3P?
Ni3P is a stable, metallic nickel phosphide compound frequently studied for its role in catalytic energy conversion processes.
What is Ni3P used for?
What is the band gap of Ni3P?
Is Ni3P a metal, semiconductor, or insulator?
Is Ni3P thermodynamically stable?
What is the crystal structure of Ni3P?
How many polymorphs of Ni3P are known?
How is Ni3P synthesized?
What elements does Ni3P contain?
Where does the data for Ni3P come from?
How It Compares
Within the transition-metal phosphide catalysts class.
Within the diverse family of transition-metal phosphides, Ni3P distinguishes itself through its specific stoichiometry compared to phosphorus-rich counterparts like NiP2 or Ni2P4. While many siblings such as Ni2P are frequently highlighted for their hydrogen evolution performance, Ni3P provides a unique structural baseline for understanding how metal-to-phosphorus ratios influence the catalytic activity and electronic density of states across the nickel phosphide series.
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)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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