Ca3MnO4
Ca3MnO4 is a metastable semiconducting oxide utilized in the development of oxygen-evolution catalysts for electrochemical energy conversion.
About Ca3MnO4
Ca3MnO4 is a semiconducting oxide that functions within the specialized class of oxygen-evolution catalysts. Its unique structural arrangement makes it a subject of interest for researchers investigating efficient water-splitting technologies and electrochemical energy conversion systems. As a metastable phase, this compound offers distinct reactivity profiles compared to more common, highly stable oxides. Its electronic character positions it as a candidate for exploring charge-transfer mechanisms essential for catalytic activity in various energy-related applications.
Key Properties
Cross-validated computational properties for Ca3MnO4, 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 Ca3MnO4. 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 Ca3MnO4, 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. |
|---|---|---|---|---|---|
| — | — | 2.45 | 0.0148 | -2.892 | — |
| C2/m (No. 12) | monoclinic | 2.91 | 0.0310 | -7.328 | 3.80 |
| Cmmm (No. 65) | orthorhombic | 2.84 | 0.0339 | -7.325 | 3.70 |
| Cmmm (No. 65) | orthorhombic | 1.23 | 0.0744 | -2.768 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.2549 | -2.588 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 3.71 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.84 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.80 |
| Cmmm (No. 65) | orthorhombic | — | — | — | 3.70 |
| Cmmm (No. 65) | orthorhombic | — | — | — | 3.80 |
| Cmmm (No. 65) | orthorhombic | — | — | — | 3.85 |
Applications
Where Ca3MnO4 is used.
Frequently Asked Questions
Common questions about Ca3MnO4, answered from cross-validated data.
What is Ca3MnO4?
Ca3MnO4 is a metastable semiconducting oxide utilized in the development of oxygen-evolution catalysts for electrochemical energy conversion.
What is Ca3MnO4 used for?
What is the band gap of Ca3MnO4?
Is Ca3MnO4 a metal, semiconductor, or insulator?
Is Ca3MnO4 thermodynamically stable?
What is the crystal structure of Ca3MnO4?
What is the density of Ca3MnO4?
How many polymorphs of Ca3MnO4 are known?
What elements does Ca3MnO4 contain?
Where does the data for Ca3MnO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxygen-evolution catalysts, Ca3MnO4 occupies a niche position compared to well-established industrial standards like LiCoO2 or LaMnO3. While many of its siblings are characterized by high thermodynamic stability and widespread use in battery cathodes or perovskite-based catalysis, Ca3MnO4 is notable for its metastable nature, which may offer unique pathways for surface-active oxygen evolution that are not accessible in more rigid, stable structures.
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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