Ca2Mn3O8
Ca2Mn3O8 is a thermodynamically stable, semiconducting manganese-based oxide studied for its role in oxygen-evolution catalysis.
About Ca2Mn3O8
Ca2Mn3O8 is a semiconducting oxide that sits on the convex hull, indicating high thermodynamic stability. Its complex crystal structure is well-documented, with numerous reported configurations across major materials databases, making it a significant subject for structural analysis in transition metal oxide research. As a member of the oxygen-evolution catalyst class, it is primarily investigated for its potential to facilitate electrochemical water splitting. The material leverages its manganese-based framework to provide active sites for catalytic reactions, offering a stable platform for studying charge transfer processes in energy conversion systems.
Key Properties
Cross-validated computational properties for Ca2Mn3O8, aggregated across 6 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 Ca2Mn3O8. 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 Ca2Mn3O8, 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 | 1.50 | 0.0000 | -7.885 | 4.14 |
| — | — | 1.22 | 0.0000 | -2.327 | — |
| C2/m (No. 12) | monoclinic | 0.88 | 0.0000 | -2.394 | — |
| C2/m (No. 12) | monoclinic | 0.88 | 0.0000 | -2.394 | — |
| P63mc (No. 186) | hexagonal | 0.87 | 0.1047 | -7.780 | 3.79 |
| C2/m (No. 12) | monoclinic | 1.35 | — | -7.048 | 3.94 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.12 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.13 |
| P63mc (No. 186) | hexagonal | — | — | — | 3.95 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.32 |
| P63mc (No. 186) | hexagonal | — | — | — | 4.14 |
| P63mc (No. 186) | hexagonal | — | — | — | 3.79 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ca2Mn3O8.
Applications
Where Ca2Mn3O8 is used.
Frequently Asked Questions
Common questions about Ca2Mn3O8, answered from cross-validated data.
What is Ca2Mn3O8?
Ca2Mn3O8 is a thermodynamically stable, semiconducting manganese-based oxide studied for its role in oxygen-evolution catalysis.
What is Ca2Mn3O8 used for?
What is the band gap of Ca2Mn3O8?
Is Ca2Mn3O8 a metal, semiconductor, or insulator?
Is Ca2Mn3O8 thermodynamically stable?
What is the crystal structure of Ca2Mn3O8?
What is the density of Ca2Mn3O8?
How many polymorphs of Ca2Mn3O8 are known?
How is Ca2Mn3O8 synthesized?
What elements does Ca2Mn3O8 contain?
Where does the data for Ca2Mn3O8 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxygen-evolution catalysts, Ca2Mn3O8 distinguishes itself from more common battery-focused materials like LiMn2O4 or LiCoO2 by its distinct structural geometry and semiconducting nature. While many of its class members, such as LaMnO3 or NiO, are widely utilized for their specific electronic properties in electronics and catalysis, Ca2Mn3O8 provides a unique structural alternative that balances stability with the catalytic requirements needed for efficient oxygen production.
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)
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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