CaCo2O4
CaCo2O4 has a DFT band gap of 0.02–2.29 eV across 21 reported structures in 13 space groups; its reference structure is orthorhombic (Pnma (No. 62)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for CaCo2O4, aggregated across 2 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.
0.02–2.29 eV
Range across DFT structures · ground state: narrow gap
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.
Stable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
21
2 databases, 13 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CaCo2O4. 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 CaCo2O4, 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 | 5.64 |
| Pnma (No. 62) | orthorhombic | 0.39 | 0.0000 | -1.834 | — |
| I41/a (No. 88) | tetragonal | 1.13 | 0.0201 | -7.010 | 4.59 |
| Pmmn (No. 59) | orthorhombic | 1.95 | 0.0249 | -7.006 | 4.39 |
| Fd-3m (No. 227) | cubic | 2.29 | 0.0490 | -6.982 | 4.84 |
| Pc (No. 7) | monoclinic | 0.39 | 0.0869 | -6.944 | 4.89 |
| Cmcm (No. 63) | orthorhombic | 0.29 | 0.0892 | -6.941 | 4.88 |
| Fd-3m (No. 227) | cubic | 0.91 | 0.0895 | -1.744 | — |
| I41/amd (No. 141) | tetragonal | 1.42 | 0.1014 | -6.929 | 4.30 |
| Cmcm (No. 63) | orthorhombic | 0.02 | 0.1084 | -1.725 | — |
| P1 (No. 1) | triclinic | 0.02 | 0.1224 | -6.908 | 4.31 |
| P3m1 (No. 156) | trigonal | 0.00 | 0.1283 | -6.902 | 4.37 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting CaCo2O4.
Sol Gel
Procedure available · ceder_sol_gel
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Reference
Frequently Asked Questions
Common questions about CaCo2O4, answered from cross-validated data.
What is the band gap of CaCo2O4?
CaCo2O4 has a DFT-computed band gap of 0.02–2.29 eV across 21 reported structures. Standard DFT underestimates band gaps, so the measured gap is typically larger.
More questions
Is CaCo2O4 a metal, semiconductor, or insulator?
DFT predicts a band gap of up to 2.29 eV (a semiconductor). Measured gaps are typically larger.
Is CaCo2O4 thermodynamically stable?
Yes — CaCo2O4 sits on the convex hull (energy above hull 0 eV/atom), i.e. stable.
What is the crystal structure of CaCo2O4?
The reference structure of CaCo2O4 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of CaCo2O4?
The computed density of the ground-state structure of CaCo2O4 is 5.64 g/cm³.
How many polymorphs of CaCo2O4 are known?
21 structures of CaCo2O4 are reported across 2 databases, spanning 13 distinct space groups.
How is CaCo2O4 synthesized?
Literature-reported routes for CaCo2O4 include sol gel, solid state (3 procedures documented).
What elements does CaCo2O4 contain?
CaCo2O4 contains Ca, Co, and O (3 elements).
Where does the data for CaCo2O4 come from?
CaCo2O4 data is cross-referenced from materials_project, jarvis.
Explore
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- 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)
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