NiPO4
NiPO4 is a semiconducting nickel phosphate oxide investigated for its potential role in electrochemical oxygen-evolution catalysis.
About NiPO4
NiPO4 is a semiconducting oxide that functions within the broader class of oxygen-evolution catalysts. Its composition of nickel, phosphorus, and oxygen positions it as a specialized material for electrochemical processes where efficient oxygen production is required. Although it exhibits a complex structural landscape with numerous reported configurations, its thermodynamic profile suggests it exists in a metastable state relative to other phases. This instability is a critical factor in its synthesis and performance, as researchers look to leverage its electronic properties for catalytic surface reactions. The compound is of interest to materials scientists investigating alternative, non-precious metal catalysts for water splitting and energy conversion technologies.
Key Properties
Cross-validated computational properties for NiPO4, aggregated across 3 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 NiPO4. 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 NiPO4, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0014 | -1.601 | — |
| Pna21 (No. 33) | orthorhombic | 0.10 | 0.0892 | -1.514 | — |
| — | — | 0.00 | 0.1076 | -1.867 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.1093 | -7.098 | 3.72 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.1231 | -7.084 | 4.14 |
| Pna21 (No. 33) | orthorhombic | 1.35 | 0.1424 | -7.065 | 2.97 |
| P21/c (No. 14) | monoclinic | 1.16 | 0.1547 | -7.053 | 2.82 |
| R3 (No. 146) | trigonal | 0.40 | 0.1591 | -7.048 | 2.95 |
| P31c (No. 159) | trigonal | 0.00 | 0.1886 | -7.019 | 3.49 |
| — | — | 0.97 | 0.2298 | -1.745 | — |
| — | — | 0.00 | 0.2764 | -1.698 | — |
| Cc (No. 9) | monoclinic | 0.00 | 0.5410 | -6.666 | 2.89 |
Applications
Where NiPO4 is used.
Frequently Asked Questions
Common questions about NiPO4, answered from cross-validated data.
What is NiPO4?
NiPO4 is a semiconducting nickel phosphate oxide investigated for its potential role in electrochemical oxygen-evolution catalysis.
What is NiPO4 used for?
What is the band gap of NiPO4?
Is NiPO4 a metal, semiconductor, or insulator?
Is NiPO4 thermodynamically stable?
What is the crystal structure of NiPO4?
What is the density of NiPO4?
How many polymorphs of NiPO4 are known?
What elements does NiPO4 contain?
Where does the data for NiPO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike highly stable and widely utilized oxides such as NiO or the layered lithium-intercalation compounds like LiCoO2 and LiNiO2, NiPO4 occupies a more challenging position due to its thermodynamic instability above the hull. While materials like LaNiO3 and LaMnO3 are frequently employed for their robust perovskite structures in catalytic applications, NiPO4 represents a more niche, structurally diverse alternative that requires careful synthesis control to maintain its functional semiconducting state.
Related Compounds
Other Oxide Oxygen-Evolution 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.
Analyze NiPO4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →