MgCoO2
MgCoO2 is a thermodynamically stable semiconducting oxide material utilized in the study and development of oxygen-evolution catalysts.
About MgCoO2
MgCoO2 is a semiconducting oxide that holds a significant position within the family of oxygen-evolution catalysts. As a thermodynamically stable phase located on the convex hull, it represents a robust candidate for research into advanced electrochemical materials. Its structural integrity and electronic properties make it a subject of interest for those studying efficient catalytic pathways in energy conversion technologies. With dozens of reported structures across major databases, it is a well-documented material that provides a reliable foundation for further experimental exploration. Its role as a stable oxide positions it as a promising component for developing durable catalysts capable of facilitating complex chemical reactions.
Key Properties
Cross-validated computational properties for MgCoO2, 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 MgCoO2. 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 MgCoO2, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 1.61 | 0.0439 | -6.776 | 4.90 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.1697 | -1.857 | — |
| P21/m (No. 11) | monoclinic | 0.00 | 0.2065 | -1.820 | — |
| P-1 (No. 2) | triclinic | 1.00 | 0.2067 | -6.613 | 3.92 |
| P1 (No. 1) | triclinic | 1.24 | 0.2119 | -6.608 | 4.00 |
| R3m (No. 160) | trigonal | 2.13 | 0.2181 | -6.602 | 4.81 |
| P-1 (No. 2) | triclinic | 1.24 | 0.2219 | -6.598 | 3.83 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.2737 | -1.753 | — |
| — | — | 1.20 | 0.3803 | -1.720 | — |
| P21/m (No. 11) | monoclinic | — | — | — | 5.09 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.90 |
| P21/m (No. 11) | monoclinic | — | — | — | 5.19 |
Synthesis Routes
Literature-extracted synthesis procedures targeting MgCoO2.
Applications
Where MgCoO2 is used.
Frequently Asked Questions
Common questions about MgCoO2, answered from cross-validated data.
What is MgCoO2?
MgCoO2 is a thermodynamically stable semiconducting oxide material utilized in the study and development of oxygen-evolution catalysts.
What is MgCoO2 used for?
What is the band gap of MgCoO2?
Is MgCoO2 a metal, semiconductor, or insulator?
Is MgCoO2 thermodynamically stable?
What is the crystal structure of MgCoO2?
What is the density of MgCoO2?
How many polymorphs of MgCoO2 are known?
How is MgCoO2 synthesized?
What elements does MgCoO2 contain?
Where does the data for MgCoO2 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse class of oxygen-evolution catalysts, MgCoO2 distinguishes itself through its specific thermodynamic stability compared to more complex layered structures like LiCoO2 or LaNiO3. While materials such as LiNiO2 and LiMn2O4 are widely recognized for their roles in battery technologies, MgCoO2 offers a distinct electronic profile that contributes to the broader understanding of transition metal oxide performance in catalytic applications.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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