Na2CoO3
Sodium cobalt oxide is a complex inorganic compound often studied for its electrochemical properties. It is primarily investigated as a potential electrode material for advanced battery technologies.
Overview
Key Properties
Cross-validated computational properties for Na2CoO3, aggregated across 3 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.
0.10–0.97 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
75
3 databases, 12 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Na2CoO3, 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. |
|---|---|---|---|---|---|
| Cmc21 (No. 36) | orthorhombic | 0.00 | 0.0000 | -5.625 | 3.05 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0360 | -5.589 | 4.07 |
| P2 (No. 3) | monoclinic | 0.36 | 0.0410 | -5.584 | 3.97 |
| Cmc21 (No. 36) | orthorhombic | 0.00 | 0.0469 | -5.578 | 2.87 |
| P-1 (No. 2) | triclinic | 0.97 | 0.0470 | -5.578 | 3.66 |
| C2/c (No. 15) | monoclinic | 0.00 | 0.0496 | -5.575 | 3.84 |
| Pm (No. 6) | monoclinic | 0.43 | 0.0553 | -5.570 | 2.95 |
| C2 (No. 5) | monoclinic | 0.61 | 0.0602 | -5.565 | 3.90 |
| P1 (No. 1) | triclinic | 0.50 | 0.0641 | -5.561 | 3.84 |
| P1 (No. 1) | triclinic | 0.47 | 0.0698 | -5.555 | 3.85 |
| Cm (No. 8) | monoclinic | 0.33 | 0.0762 | -5.549 | 2.92 |
| P21/c (No. 14) | monoclinic | 0.14 | 0.0815 | -5.543 | 3.19 |
Uses
Applications
Where Na2CoO3 is used.
Battery researchElectrochemical energy storage development
Reference
Frequently Asked Questions
Common questions about Na2CoO3, answered from cross-validated data.
What is Na2CoO3?
Sodium cobalt oxide is a complex inorganic compound often studied for its electrochemical properties. It is primarily investigated as a potential electrode material for advanced battery technologies.
More questions
What is Na2CoO3 used for?
Na2CoO3 is used in battery research and electrochemical energy storage development.
What is the band gap of Na2CoO3?
Na2CoO3 has a DFT-computed band gap of 0.10–0.97 eV across 75 reported structures.
Is Na2CoO3 a metal, semiconductor, or insulator?
With a band gap up to 0.97 eV it is a semiconductor.
Is Na2CoO3 thermodynamically stable?
Yes — Na2CoO3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Na2CoO3?
The lowest-energy reported polymorph of Na2CoO3 is orthorhombic symmetry, space group Cmc21 (No. 36).
What is the density of Na2CoO3?
The computed density of the ground-state structure of Na2CoO3 is 3.05 g/cm³.
How many polymorphs of Na2CoO3 are known?
75 structures of Na2CoO3 are reported across 3 databases, spanning 12 distinct space groups.
What elements does Na2CoO3 contain?
Na2CoO3 contains Co, Na, and O (3 elements).
Where does the data for Na2CoO3 come from?
Na2CoO3 data is cross-referenced from materials_project, mpaloe.
Explore
Related Compounds
Other Layered Sodium Transition-Metal Oxides 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.
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