MgNiO2
MgNiO2 is a wide-gap insulating oxide catalyst that is theoretically stable and holds potential for use in electrochemical oxygen-evolution processes.
About MgNiO2
MgNiO2 is a complex oxide belonging to the oxygen-evolution catalyst class. Characterized by its wide-band-gap insulating nature, this material represents a significant area of study for researchers looking to optimize catalytic performance in electrochemical systems.
As a near-hull phase with multiple reported structures across databases, it is considered a viable candidate for synthesis. Its structural stability and electronic properties make it a compelling subject for those investigating the fundamental mechanisms of oxygen evolution and energy conversion technologies.
Key Properties
Cross-validated computational properties for MgNiO2, 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.
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 MgNiO2. 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 MgNiO2, 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. |
|---|---|---|---|---|---|
| — | — | 3.86 | 0.0000 | -2.118 | — |
| R-3m (No. 166) | trigonal | 2.66 | 0.0017 | -6.460 | 5.21 |
| — | — | 2.66 | 0.0122 | -2.106 | — |
| R-3m (No. 166) | trigonal | 0.91 | 0.0427 | -1.856 | — |
| P-1 (No. 2) | triclinic | 0.42 | 0.2028 | -1.696 | — |
| P-1 (No. 2) | triclinic | 1.29 | 0.2450 | -6.217 | 4.05 |
| P-1 (No. 2) | triclinic | 1.84 | 0.2641 | -6.198 | 3.92 |
| P-1 (No. 2) | triclinic | 0.00 | 0.3001 | -6.162 | 4.00 |
| R3m (No. 160) | trigonal | 1.96 | 0.3022 | -6.160 | 4.30 |
| — | — | 0.77 | 0.4398 | -1.679 | — |
| — | — | 2.31 | 0.5271 | -1.591 | — |
| R-3m (No. 166) | trigonal | — | — | — | 5.31 |
Synthesis Routes
Literature-extracted synthesis procedures targeting MgNiO2.
Applications
Where MgNiO2 is used.
Frequently Asked Questions
Common questions about MgNiO2, answered from cross-validated data.
What is MgNiO2?
MgNiO2 is a wide-gap insulating oxide catalyst that is theoretically stable and holds potential for use in electrochemical oxygen-evolution processes.
What is MgNiO2 used for?
What is the band gap of MgNiO2?
Is MgNiO2 a metal, semiconductor, or insulator?
Is MgNiO2 thermodynamically stable?
What is the crystal structure of MgNiO2?
What is the density of MgNiO2?
How many polymorphs of MgNiO2 are known?
How is MgNiO2 synthesized?
What elements does MgNiO2 contain?
Where does the data for MgNiO2 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxygen-evolution catalysts, MgNiO2 occupies a distinct position compared to more metallic or highly conductive members like LaNiO3 or LaMnO3. While compounds such as NiO are foundational to the class, MgNiO2 offers a unique insulating profile that contrasts with the more common lithium-based intercalation oxides like LiNiO2 or LiCoO2, positioning it as a specialized material for targeted catalytic applications.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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