CaMn2O4
calcium manganite · calcium dimanganese tetraoxide
CaMn2O4 is a stable, semiconducting oxide material utilized primarily in the research and development of efficient oxygen-evolution catalysts for energy applications.
About calcium manganite
CaMn2O4 is a semiconducting oxide that holds a significant position within the family of oxygen-evolution catalysts. Its status as a thermodynamically stable phase on the convex hull makes it a robust candidate for electrochemical applications where structural integrity under operational conditions is essential.
This material is characterized by its complex manganese-oxygen framework, which facilitates the electron transfer processes required for water splitting. Due to its stability and electronic properties, it serves as a critical subject for research aimed at developing efficient, earth-abundant catalysts for sustainable energy conversion.
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 CaMn2O4. 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 CaMn2O4, 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. |
|---|---|---|---|---|---|
| Pbcm (No. 57) | orthorhombic | 2.01 | 0.0000 | -8.180 | 4.65 |
| I41/amd (No. 141) | tetragonal | 1.23 | 0.0377 | -8.142 | 3.93 |
| I41/a (No. 88) | tetragonal | 1.57 | 0.0403 | -8.139 | 3.97 |
| P-1 (No. 2) | triclinic | 0.64 | 0.0450 | -8.135 | 3.97 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0459 | -8.134 | 4.55 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0489 | -8.131 | 4.58 |
| Cm (No. 8) | monoclinic | 0.00 | 0.0638 | -8.116 | 3.95 |
| C2 (No. 5) | monoclinic | 1.67 | 0.0771 | -8.102 | 3.92 |
| P1 (No. 1) | triclinic | 0.24 | 0.0786 | -8.101 | 3.96 |
| Cm (No. 8) | monoclinic | 0.76 | 0.0837 | -8.096 | 4.00 |
| P-1 (No. 2) | triclinic | 1.94 | 0.0840 | -8.096 | 4.06 |
| Cc (No. 9) | monoclinic | 0.82 | 0.0843 | -8.095 | 4.01 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CaMn2O4.
Applications
Where calcium manganite is used.
Frequently Asked Questions
Common questions about calcium manganite, answered from cross-validated data.
What is CaMn2O4?
CaMn2O4 is a stable, semiconducting oxide material utilized primarily in the research and development of efficient oxygen-evolution catalysts for energy applications.
What is CaMn2O4 used for?
What is the band gap of CaMn2O4?
Is CaMn2O4 a metal, semiconductor, or insulator?
Is CaMn2O4 thermodynamically stable?
What is the crystal structure of CaMn2O4?
What is the density of CaMn2O4?
How many polymorphs of CaMn2O4 are known?
How is CaMn2O4 synthesized?
What elements does CaMn2O4 contain?
Where does the data for CaMn2O4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Compared to common battery cathode materials like LiMn2O4 and LiCoO2, CaMn2O4 offers a distinct structural arrangement that favors catalytic activity over lithium-ion intercalation. While perovskite-structured oxides such as LaMnO3 or LaNiO3 are frequently studied for their surface reactivity, CaMn2O4 provides a unique alternative framework that remains highly stable, making it a compelling focus for researchers seeking to optimize oxygen-evolution performance without relying on expensive noble metals.
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.
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