CaMnO2
Calcium manganese oxide is a complex inorganic material often studied for its magnetic and electronic properties. It is primarily utilized in academic research to explore advanced ceramic structures and potential catalytic behaviors.
Overview
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.
0.96–2.17 eV
Range across DFT structures
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.
0.044 eV/atom
Best (lowest) across sources
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.
Metastable
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
44
4 databases, 9 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| 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 | 0.00 | 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 |
| P-1 (No. 2) | triclinic | 0.00 | 0.1626 | -7.773 | 3.51 |
| P-1 (No. 2) | triclinic | 1.01 | 0.1791 | -7.756 | 3.41 |
| Pnma (No. 62) | orthorhombic | 1.82 | 0.1834 | -7.752 | 4.02 |
| P21/m (No. 11) | Monoclinic | — | — | — | 1.49 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.37 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.66 |
| R-3m (No. 166) | — | — | — | — | — |
Uses
Applications
Where CaMnO2 is used.
Materials science researchCatalysis studiesSolid-state chemistry experiments
Reference
Frequently Asked Questions
Common questions about CaMnO2, answered from cross-validated data.
What is CaMnO2?
Calcium manganese oxide is a complex inorganic material often studied for its magnetic and electronic properties. It is primarily utilized in academic research to explore advanced ceramic structures and potential catalytic behaviors.
More questions
What is CaMnO2 used for?
CaMnO2 is used in materials science research, catalysis studies, and solid-state chemistry experiments.
What is the band gap of CaMnO2?
CaMnO2 has a DFT-computed band gap of 0.96–2.17 eV across 44 reported structures.
Is CaMnO2 a metal, semiconductor, or insulator?
With a band gap up to 2.17 eV it is a semiconductor.
Is CaMnO2 thermodynamically stable?
CaMnO2 has a lowest energy above hull of 0.044 eV/atom (metastable).
What is the crystal structure of CaMnO2?
The lowest-energy reported polymorph of CaMnO2 is orthorhombic symmetry, space group Pmmn (No. 59).
What is the density of CaMnO2?
The computed density of the ground-state structure of CaMnO2 is 4.28 g/cm³.
How many polymorphs of CaMnO2 are known?
44 structures of CaMnO2 are reported across 4 databases, spanning 9 distinct space groups.
What elements does CaMnO2 contain?
CaMnO2 contains Ca, Mn, and O (3 elements).
Where does the data for CaMnO2 come from?
CaMnO2 data is cross-referenced from materials_project, mpaloe, jarvis, omat24.
Explore
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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