NiP2
nickel diphosphide · nickel(II) phosphide
Nickel diphosphide is a binary inorganic compound composed of nickel and phosphorus. It is primarily investigated for its electrochemical properties and potential utility in energy storage technologies.
Overview
Key Properties
Cross-validated computational properties for nickel diphosphide, 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.
0.37 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
62
4 databases, 17 space groups
Crystallography
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 | -10.403 | 4.98 |
| C2/c (No. 15) | monoclinic | 0.37 | 0.0066 | -10.397 | 4.57 |
| C2/c (No. 15) | — | — | — | — | — |
| P6/mmm (No. 191) | Hexagonal | — | — | — | 3.38 |
| P1 (No. 1) | Triclinic | — | — | — | 3.62 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.95 |
| P1 (No. 1) | Triclinic | — | — | — | 6.46 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.66 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.61 |
| Pm (No. 6) | Monoclinic | — | — | — | 4.83 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.95 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.48 |
Uses
Applications
Where nickel diphosphide is used.
lithium-ion battery anodeselectrocatalysissemiconductor research
Reference
Frequently Asked Questions
Common questions about nickel diphosphide, answered from cross-validated data.
What is NiP2?
Nickel diphosphide is a binary inorganic compound composed of nickel and phosphorus. It is primarily investigated for its electrochemical properties and potential utility in energy storage technologies.
More questions
What is NiP2 used for?
nickel diphosphide (NiP2) is used in lithium-ion battery anodes, electrocatalysis, and semiconductor research.
What is the band gap of NiP2?
nickel diphosphide (NiP2) has a DFT-computed band gap of 0.37 eV across 62 reported structures.
Is NiP2 a metal, semiconductor, or insulator?
With a band gap up to 0.37 eV it is a semiconductor.
Is NiP2 thermodynamically stable?
Yes — nickel diphosphide (NiP2) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of NiP2?
The lowest-energy reported polymorph of nickel diphosphide (NiP2) is cubic symmetry, space group Pa-3 (No. 205).
What is the density of NiP2?
The computed density of the ground-state structure of nickel diphosphide (NiP2) is 4.98 g/cm³.
How many polymorphs of NiP2 are known?
62 structures of NiP2 are reported across 4 databases, spanning 17 distinct space groups.
What elements does NiP2 contain?
nickel diphosphide (NiP2) contains Ni and P (2 elements).
Where does the data for NiP2 come from?
NiP2 data is cross-referenced from materials_project, jarvis, mpaloe, omat24.
Explore
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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