CaMn3O4
CaMn3O4 is a semiconducting oxide material used in the study of oxygen-evolution catalysis for energy applications.
About CaMn3O4
CaMn3O4 is a semiconducting oxide that functions as a catalyst for the oxygen-evolution reaction. Its electronic structure and composition make it a subject of interest for electrochemical energy conversion processes where efficient water splitting is required.
As a metastable material, it offers unique structural pathways for catalytic activity. The compound is part of a broader family of transition metal oxides that are being investigated to improve the kinetics of oxygen production in sustainable energy systems.
Key Properties
Cross-validated computational properties for CaMn3O4, 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 CaMn3O4. 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 CaMn3O4, 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. |
|---|---|---|---|---|---|
| Cmmm (No. 65) | orthorhombic | 0.78 | 0.0739 | -8.437 | 4.61 |
| P4/mmm (No. 123) | tetragonal | 0.59 | 0.0806 | -8.431 | 4.57 |
| Cmmm (No. 65) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 4.61 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 4.77 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 4.88 |
| No. 0 | unknown | — | — | — | 0.75 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 4.57 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 4.91 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 4.81 |
| No. 0 | unknown | — | — | — | 0.75 |
Applications
Where CaMn3O4 is used.
Frequently Asked Questions
Common questions about CaMn3O4, answered from cross-validated data.
What is CaMn3O4?
CaMn3O4 is a semiconducting oxide material used in the study of oxygen-evolution catalysis for energy applications.
What is CaMn3O4 used for?
What is the band gap of CaMn3O4?
Is CaMn3O4 a metal, semiconductor, or insulator?
Is CaMn3O4 thermodynamically stable?
What is the crystal structure of CaMn3O4?
What is the density of CaMn3O4?
How many polymorphs of CaMn3O4 are known?
What elements does CaMn3O4 contain?
Where does the data for CaMn3O4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the class of oxide oxygen-evolution catalysts, CaMn3O4 occupies a distinct niche compared to more common battery-related materials like LiMn2O4 or LiCoO2. While many of its siblings, such as LaMnO3 or NiO, are widely recognized for their stable perovskite or rock-salt structures, CaMn3O4 is characterized by its metastable nature, which often provides different surface reactivity profiles for catalytic applications.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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