CaMnO2
CaMnO2 is a metastable semiconducting oxide utilized in the development of advanced catalysts for oxygen-evolution reactions.
About CaMnO2
CaMnO2 is a semiconducting oxide that functions within the broader family of oxygen-evolution catalysts. Its metastable nature makes it a subject of significant interest for researchers aiming to tune electrochemical performance through structural manipulation.
This compound is frequently studied for its potential role in energy conversion technologies. As a member of the transition metal oxide class, it provides a distinct electronic environment that influences catalytic activity in various oxidative processes.
Key Properties
Cross-validated computational properties for CaMnO2, 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 CaMnO2. 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 CaMnO2, 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. |
|---|---|---|---|---|---|
| — | — | 2.18 | 0.0080 | -2.609 | — |
| — | — | 2.18 | 0.0080 | -2.609 | — |
| — | — | 1.21 | 0.0292 | -2.588 | — |
| — | — | 1.27 | 0.0293 | -2.588 | — |
| — | — | 0.96 | 0.0418 | -2.575 | — |
| Pmmn (No. 59) | orthorhombic | 1.79 | 0.0439 | -7.891 | 4.28 |
| R-3m (No. 166) | trigonal | 2.17 | 0.0469 | -7.888 | 4.16 |
| Fd-3m (No. 227) | cubic | 2.23 | 0.0519 | -7.883 | 4.15 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.0534 | -7.882 | 4.13 |
| P4/mmm (No. 123) | tetragonal | 0.96 | 0.0641 | -7.871 | 4.14 |
| Pmn21 (No. 31) | orthorhombic | 0.41 | 0.1273 | -2.285 | — |
| P21/m (No. 11) | monoclinic | 0.40 | 0.1325 | -2.279 | — |
Applications
Where CaMnO2 is used.
Frequently Asked Questions
Common questions about CaMnO2, answered from cross-validated data.
What is CaMnO2?
CaMnO2 is a metastable semiconducting oxide utilized in the development of advanced catalysts for oxygen-evolution reactions.
What is CaMnO2 used for?
What is the band gap of CaMnO2?
Is CaMnO2 a metal, semiconductor, or insulator?
Is CaMnO2 thermodynamically stable?
What is the crystal structure of CaMnO2?
What is the density of CaMnO2?
How many polymorphs of CaMnO2 are known?
What elements does CaMnO2 contain?
Where does the data for CaMnO2 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Compared to more common and thermodynamically stable catalysts like NiO or the layered LiCoO2, CaMnO2 occupies a more specialized niche due to its metastable phase. While materials such as LaMnO3 are widely utilized as standard benchmarks in the field, CaMnO2 offers a unique structural alternative that researchers explore to overcome limitations found in more traditional perovskite-based oxides.
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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