NiSeO4
NiSeO4 is a stable, semiconducting nickel selenate compound utilized in the study of oxygen-evolution catalysis for energy applications.
About NiSeO4
NiSeO4 is a thermodynamically stable nickel selenate that functions as a semiconducting material within the broader family of oxide-based oxygen-evolution catalysts. Its structural integrity and electronic properties make it a subject of interest for researchers investigating efficient water-splitting reactions and electrochemical energy conversion systems. The compound is characterized by a high degree of structural diversity, with multiple reported configurations across various databases, highlighting its complex coordination environment. This versatility allows it to serve as a platform for studying catalytic activity in oxygen-evolving processes, where its stable nature provides a reliable framework for testing surface reactivity. By leveraging its semiconducting character, NiSeO4 contributes to the ongoing development of transition metal-based catalysts aimed at improving the efficiency of sustainable hydrogen production technologies.
Key Properties
Cross-validated computational properties for NiSeO4, 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 NiSeO4. 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 NiSeO4, 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. |
|---|---|---|---|---|---|
| — | — | 2.54 | 0.0000 | -1.054 | — |
| Cmcm (No. 63) | orthorhombic | 1.98 | 0.0000 | -6.034 | 4.83 |
| Cmcm (No. 63) | orthorhombic | 0.31 | 0.1224 | -0.660 | — |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.82 |
| Amm2 (No. 38) | orthorhombic | — | — | — | 5.41 |
| Pm (No. 6) | monoclinic | — | — | — | 6.82 |
| Amm2 (No. 38) | orthorhombic | — | — | — | 4.91 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.64 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.78 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 5.00 |
Applications
Where NiSeO4 is used.
Frequently Asked Questions
Common questions about NiSeO4, answered from cross-validated data.
What is NiSeO4?
NiSeO4 is a stable, semiconducting nickel selenate compound utilized in the study of oxygen-evolution catalysis for energy applications.
What is NiSeO4 used for?
What is the band gap of NiSeO4?
Is NiSeO4 a metal, semiconductor, or insulator?
Is NiSeO4 thermodynamically stable?
What is the crystal structure of NiSeO4?
What is the density of NiSeO4?
How many polymorphs of NiSeO4 are known?
What elements does NiSeO4 contain?
Where does the data for NiSeO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the well-established binary oxide NiO or the layered lithium-intercalation compounds like LiCoO2 and LiNiO2, NiSeO4 introduces the selenate anion into the catalytic framework. While perovskite-structured members such as LaNiO3 and LaMnO3 are widely recognized for their robust performance in oxygen-evolution reactions, NiSeO4 offers a distinct chemical environment that differentiates it from the simpler transition metal oxides and complex perovskites like BiFeO3 or La2NiO4.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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