CaMnO3
calcium manganite · calcium manganese oxide
CaMnO3 is a semiconducting perovskite oxide used as a catalyst for oxygen-evolution reactions in electrochemical systems.
About calcium manganite
CaMnO3 is a semiconducting oxide that functions as an oxygen-evolution catalyst. Its perovskite-based structure is characterized by a high degree of structural flexibility, which has led to extensive documentation across multiple materials databases. This compound is a subject of significant interest in the study of transition metal oxides due to its electronic properties and potential for catalytic activity.
As a metastable material, it offers unique pathways for surface engineering and chemical modification. Its ability to facilitate oxygen-evolution reactions makes it a relevant candidate for research into efficient energy conversion and storage technologies where stable, semiconducting oxides are required for performance optimization.
Key Properties
Cross-validated computational properties for calcium manganite, 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 CaMnO3. 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 CaMnO3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.47 | 0.0351 | -7.703 | 4.36 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.1165 | -7.621 | 4.32 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.1197 | -7.618 | 4.09 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.59 |
| Pm-3m (No. 221) | — | — | — | — | — |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.77 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 4.27 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 4.49 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 4.09 |
| Pm-3m (No. 221) | Cubic | — | — | — | 4.73 |
| Pm-3m (No. 221) | Cubic | — | — | — | 4.32 |
| No. 0 | unknown | — | — | — | 0.78 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CaMnO3.
Applications
Where calcium manganite is used.
Frequently Asked Questions
Common questions about calcium manganite, answered from cross-validated data.
What is CaMnO3?
CaMnO3 is a semiconducting perovskite oxide used as a catalyst for oxygen-evolution reactions in electrochemical systems.
What is CaMnO3 used for?
What is the band gap of CaMnO3?
Is CaMnO3 a metal, semiconductor, or insulator?
Is CaMnO3 thermodynamically stable?
What is the crystal structure of CaMnO3?
What is the density of CaMnO3?
How many polymorphs of CaMnO3 are known?
How is CaMnO3 synthesized?
What elements does CaMnO3 contain?
Where does the data for CaMnO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the class of oxygen-evolution catalysts, CaMnO3 occupies a distinct niche compared to perovskites like LaMnO3 or LaNiO3. While many of its siblings, such as LiCoO2 or LiMn2O4, are primarily recognized for their roles in battery electrode chemistry, CaMnO3 is specifically valued for its catalytic potential in electrochemical oxygen production, benefiting from the redox-active nature of the manganese centers within its rigid lattice.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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