Mg2Ni3O8
Mg2Ni3O8 is a metastable, semiconducting oxide material utilized in the study of oxygen-evolution catalysis.
About Mg2Ni3O8
Mg2Ni3O8 is a semiconducting oxide that functions as a catalyst for oxygen-evolution reactions. Its unique structural arrangement within the oxide family makes it a subject of interest for researchers seeking to optimize electrochemical performance in energy conversion systems. As a metastable phase, this compound offers distinct electronic properties that differentiate it from more conventional, highly stable oxide catalysts. Its existence across multiple reported structures highlights its potential for structural tuning in catalytic applications.
Key Properties
Cross-validated computational properties for Mg2Ni3O8, 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 Mg2Ni3O8. 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 Mg2Ni3O8, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.69 | 0.0000 | -1.523 | — |
| C2/m (No. 12) | monoclinic | 1.13 | 0.0657 | -6.067 | 4.68 |
| P63mc (No. 186) | hexagonal | 0.47 | 0.1047 | -6.028 | 4.49 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.56 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.66 |
| P63mc (No. 186) | hexagonal | — | — | — | 4.61 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.77 |
| P63mc (No. 186) | hexagonal | — | — | — | 4.49 |
| P63mc (No. 186) | hexagonal | — | — | — | 4.74 |
Applications
Where Mg2Ni3O8 is used.
Frequently Asked Questions
Common questions about Mg2Ni3O8, answered from cross-validated data.
What is Mg2Ni3O8?
Mg2Ni3O8 is a metastable, semiconducting oxide material utilized in the study of oxygen-evolution catalysis.
What is Mg2Ni3O8 used for?
What is the band gap of Mg2Ni3O8?
Is Mg2Ni3O8 a metal, semiconductor, or insulator?
Is Mg2Ni3O8 thermodynamically stable?
What is the crystal structure of Mg2Ni3O8?
How many polymorphs of Mg2Ni3O8 are known?
What elements does Mg2Ni3O8 contain?
Where does the data for Mg2Ni3O8 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
While common catalysts like NiO and LiCoO2 are widely utilized for their thermodynamic stability and well-understood behavior, Mg2Ni3O8 represents a more complex, metastable alternative. Unlike the perovskite-structured LaNiO3 or LaMnO3, which are frequently studied for their robust electronic conductivity, this magnesium-nickel oxide provides a different structural pathway for oxygen evolution that may offer unique surface reactivity.
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)
- 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.
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