CaCoO2
This compound is an inorganic oxide material characterized by its layered crystal structure. It is primarily investigated in materials science research for its potential electronic and magnetic properties.
Overview
Key Properties
Cross-validated computational properties for CaCoO2, aggregated across 5 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.
0.29–2.29 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)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
35
5 databases, 17 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CaCoO2. 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.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for CaCoO2, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 1.61 | 0.0000 | -7.031 | 5.83 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0000 | -6.945 | 4.78 |
| I41/a (No. 88) | tetragonal | 1.17 | 0.0201 | -7.010 | 4.75 |
| Pmmn (No. 59) | orthorhombic | 1.95 | 0.0249 | -7.006 | 4.53 |
| Fd-3m (No. 227) | cubic | 2.29 | 0.0490 | -6.982 | 5.00 |
| Cm (No. 8) | monoclinic | 0.00 | 0.0633 | -6.882 | 5.74 |
| Pc (No. 7) | monoclinic | 0.40 | 0.0869 | -6.944 | 5.05 |
| Cmcm (No. 63) | orthorhombic | 0.29 | 0.0892 | -6.941 | 5.05 |
| I41/amd (No. 141) | tetragonal | 1.42 | 0.1014 | -6.929 | 4.44 |
| P1 (No. 1) | triclinic | 0.00 | 0.1134 | -6.934 | 4.03 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.1168 | -6.931 | 3.88 |
| P1 (No. 1) | triclinic | 0.00 | 0.1224 | -6.908 | 4.45 |
Uses
Applications
Where CaCoO2 is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about CaCoO2, answered from cross-validated data.
What is CaCoO2?
This compound is an inorganic oxide material characterized by its layered crystal structure. It is primarily investigated in materials science research for its potential electronic and magnetic properties.
More questions
What is CaCoO2 used for?
CaCoO2 is used in materials science research and solid-state chemistry studies.
What is the band gap of CaCoO2?
CaCoO2 has a DFT-computed band gap of 0.29–2.29 eV across 35 reported structures.
Is CaCoO2 a metal, semiconductor, or insulator?
With a band gap up to 2.29 eV it is a semiconductor.
Is CaCoO2 thermodynamically stable?
Yes — CaCoO2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of CaCoO2?
The lowest-energy reported polymorph of CaCoO2 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of CaCoO2?
The computed density of the ground-state structure of CaCoO2 is 5.83 g/cm³.
How many polymorphs of CaCoO2 are known?
35 structures of CaCoO2 are reported across 5 databases, spanning 17 distinct space groups.
What elements does CaCoO2 contain?
CaCoO2 contains Ca, Co, and O (3 elements).
Where does the data for CaCoO2 come from?
CaCoO2 data is cross-referenced from materials_project, mpaloe.
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.
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