CaMn7O12
CaMn7O12 is a metallic oxide material investigated for its potential role in catalyzing oxygen-evolution reactions.
About CaMn7O12
CaMn7O12 is a complex oxide featuring a metallic electronic character. Its position as a near-hull stable phase suggests it is a viable candidate for experimental synthesis and structural investigation within the broader family of manganese-based oxides.
As an oxygen-evolution catalyst, this material is designed to facilitate critical electrochemical reactions. Its metallic nature allows for efficient charge transport, making it a compelling subject for researchers focused on improving the efficiency of energy conversion and storage technologies.
Key Properties
Cross-validated computational properties for CaMn7O12, aggregated across 5 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 CaMn7O12. 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 CaMn7O12, 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. |
|---|---|---|---|---|---|
| Im-3 (No. 204) | cubic | 0.00 | 0.0000 | -1.995 | — |
| Im-3 (No. 204) | cubic | 0.00 | 0.0001 | -1.994 | — |
| — | — | 0.00 | 0.0093 | -2.124 | — |
| — | — | 0.00 | 0.0096 | -2.123 | — |
| Im-3 (No. 204) | cubic | 0.00 | 0.0100 | -1.985 | — |
| Im-3 (No. 204) | cubic | 0.00 | 0.0197 | -8.408 | 5.13 |
| R-3 (No. 148) | trigonal | 0.00 | 0.0211 | -8.407 | 4.85 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0214 | -8.406 | 4.85 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0410 | -8.387 | 4.85 |
| — | — | — | — | — | 10.25 |
| — | — | — | — | — | — |
| Im-3 (No. 204) | cubic | — | — | — | 5.38 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CaMn7O12.
Applications
Where CaMn7O12 is used.
Frequently Asked Questions
Common questions about CaMn7O12, answered from cross-validated data.
What is CaMn7O12?
CaMn7O12 is a metallic oxide material investigated for its potential role in catalyzing oxygen-evolution reactions.
What is CaMn7O12 used for?
What is the band gap of CaMn7O12?
Is CaMn7O12 a metal, semiconductor, or insulator?
Is CaMn7O12 thermodynamically stable?
What is the crystal structure of CaMn7O12?
What is the density of CaMn7O12?
How many polymorphs of CaMn7O12 are known?
How is CaMn7O12 synthesized?
What elements does CaMn7O12 contain?
Where does the data for CaMn7O12 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse class of oxide oxygen-evolution catalysts, CaMn7O12 occupies a distinct niche compared to more conventional materials like LiMn2O4 or LaMnO3. While many of its siblings exhibit insulating or semiconducting behavior, the metallic character of CaMn7O12 provides a unique electronic pathway that differentiates it from the typical oxide catalysts used in commercial battery cathodes or standard electrolysis setups.
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)
- 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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