Ca2Mn2O5
Ca2Mn2O5 is a metastable, semiconducting oxide material investigated for its potential role as a catalyst in oxygen-evolution reactions.
About Ca2Mn2O5
Ca2Mn2O5 is a semiconducting oxide that functions within the class of oxygen-evolution catalysts. As a metastable phase, it represents a complex structural arrangement that offers unique pathways for catalytic activity in electrochemical systems.
Its significance lies in its specific electronic character, which influences how it interacts with oxygen species during catalytic cycles. Researchers study this compound to better understand the relationship between metastable structural configurations and catalytic performance in energy-related technologies.
Key Properties
Cross-validated computational properties for Ca2Mn2O5, 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 Ca2Mn2O5. 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 Ca2Mn2O5, 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. |
|---|---|---|---|---|---|
| Pbam (No. 55) | orthorhombic | 0.00 | 0.0000 | -2.489 | — |
| Pbam (No. 55) | orthorhombic | 0.00 | 0.0115 | -2.477 | — |
| — | — | 0.21 | 0.0476 | -2.535 | — |
| Pbam (No. 55) | orthorhombic | 0.18 | 0.0624 | -7.807 | 4.11 |
| Cm (No. 8) | monoclinic | 0.00 | 0.0677 | -7.801 | 3.90 |
| Ima2 (No. 46) | orthorhombic | 0.00 | 0.0695 | -7.800 | 3.89 |
| P1 (No. 1) | triclinic | 0.00 | 0.0755 | -7.794 | 3.89 |
| P1 (No. 1) | triclinic | 0.17 | 0.1019 | -7.767 | 3.80 |
| — | — | 0.00 | 0.1152 | -2.468 | — |
| Pmn21 (No. 31) | orthorhombic | 0.00 | 0.1422 | -7.727 | 3.76 |
| Cm (No. 8) | monoclinic | 0.00 | 0.1662 | -7.703 | 3.80 |
| Pbam (No. 55) | orthorhombic | — | — | — | 4.40 |
Applications
Where Ca2Mn2O5 is used.
Frequently Asked Questions
Common questions about Ca2Mn2O5, answered from cross-validated data.
What is Ca2Mn2O5?
Ca2Mn2O5 is a metastable, semiconducting oxide material investigated for its potential role as a catalyst in oxygen-evolution reactions.
What is Ca2Mn2O5 used for?
What is the band gap of Ca2Mn2O5?
Is Ca2Mn2O5 a metal, semiconductor, or insulator?
Is Ca2Mn2O5 thermodynamically stable?
What is the crystal structure of Ca2Mn2O5?
How many polymorphs of Ca2Mn2O5 are known?
What elements does Ca2Mn2O5 contain?
Where does the data for Ca2Mn2O5 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the broad family of oxygen-evolution catalysts, Ca2Mn2O5 occupies a distinct niche compared to more conventional, highly stable materials like LiMn2O4 or LaMnO3. While many of its peers in the oxide class are characterized by their robust thermodynamic stability, this compound is notable for its metastable nature, which often provides a different set of surface reactivity profiles compared to the more common perovskite or spinel structures found in the group.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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