NiP2
NiP2 is a stable semiconducting transition-metal phosphide utilized primarily in research for its potential as an efficient catalyst.
About NiP2
NiP2 is a semiconducting transition-metal phosphide that occupies a stable position on the thermodynamic convex hull. Its electronic structure and robust framework make it a compelling candidate for high-performance catalytic research, particularly in electrochemical systems where chemical durability is essential.
As a member of the diverse nickel-phosphorus system, this compound is valued for its specific structural arrangement and reliable stability. It serves as a foundational material for exploring how transition-metal phosphides can facilitate efficient charge transfer in various industrial and energy-related chemical reactions.
Key Properties
Cross-validated computational properties for NiP2, 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 NiP2. 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 NiP2, 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 | 0.00 | 0.0000 | -0.384 | — |
| Pa-3 (No. 205) | cubic | 0.00 | 0.0000 | -10.403 | 4.98 |
| — | — | 0.00 | 0.0000 | -0.532 | — |
| C2/c (No. 15) | monoclinic | 0.47 | 0.0066 | -10.397 | 4.57 |
| — | — | 0.55 | 0.0072 | -0.525 | — |
| C2/c (No. 15) | monoclinic | 0.49 | 0.0117 | -0.373 | — |
| — | — | 0.00 | 0.2204 | -0.311 | — |
| — | — | 0.00 | 0.6204 | 0.089 | — |
| — | — | 0.00 | 1.0691 | 0.537 | — |
| — | — | 0.00 | 1.1902 | 0.659 | — |
| Pm (No. 6) | monoclinic | — | — | — | 5.65 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.86 |
Applications
Where NiP2 is used.
Frequently Asked Questions
Common questions about NiP2, answered from cross-validated data.
What is NiP2?
NiP2 is a stable semiconducting transition-metal phosphide utilized primarily in research for its potential as an efficient catalyst.
What is NiP2 used for?
What is the band gap of NiP2?
Is NiP2 a metal, semiconductor, or insulator?
Is NiP2 thermodynamically stable?
What is the crystal structure of NiP2?
What is the density of NiP2?
How many polymorphs of NiP2 are known?
What elements does NiP2 contain?
Where does the data for NiP2 come from?
How It Compares
Within the transition-metal phosphide catalysts class.
Within the family of transition-metal phosphides, NiP2 stands out for its distinct stoichiometry compared to the more phosphorus-rich CuP2 or the metal-rich Ni2P. While many members of this class, such as CoP2 and FeP2, are extensively studied for their catalytic activity, NiP2 offers a unique structural profile that complements the broader library of nickel-based phosphides.
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.
- 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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