CaO2
Calcium peroxide · Calcium dioxide
Calcium peroxide is a solid inorganic compound that acts as a stable source of oxygen. It is frequently utilized in environmental and agricultural settings to release oxygen slowly into soil or water systems.
CaO
Overview
Key Properties
Cross-validated computational properties for Calcium peroxide, 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.
2.73 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.
197
4 databases, 27 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CaO2. 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 CaO2, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 2.73 | 0.0000 | -6.174 | 3.31 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.2813 | -5.892 | 2.84 |
| C2/c (No. 15) | monoclinic | 0.00 | 0.2834 | -5.890 | 2.81 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.4944 | -5.679 | 2.85 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.98 |
| Cm (No. 8) | Monoclinic | — | — | — | 1.63 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.11 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.96 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.36 |
| P1 (No. 1) | Triclinic | — | — | — | 1.42 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 2.08 |
| P21/m (No. 11) | Monoclinic | — | — | — | 2.47 |
Uses
Applications
Where Calcium peroxide is used.
Bioremediation of contaminated soilAquaculture oxygenationDough conditioning in bakingWater treatment
Reference
Frequently Asked Questions
Common questions about Calcium peroxide, answered from cross-validated data.
What is CaO2?
Calcium peroxide is a solid inorganic compound that acts as a stable source of oxygen. It is frequently utilized in environmental and agricultural settings to release oxygen slowly into soil or water systems.
More questions
What is CaO2 used for?
Calcium peroxide (CaO2) is used in bioremediation of contaminated soil, aquaculture oxygenation, dough conditioning in baking, and water treatment.
What is the band gap of CaO2?
Calcium peroxide (CaO2) has a DFT-computed band gap of 2.73 eV across 197 reported structures.
Is CaO2 a metal, semiconductor, or insulator?
With a band gap up to 2.73 eV it is a semiconductor.
Is CaO2 thermodynamically stable?
Yes — Calcium peroxide (CaO2) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of CaO2?
The lowest-energy reported polymorph of Calcium peroxide (CaO2) is tetragonal symmetry, space group I4/mmm (No. 139).
What is the density of CaO2?
The computed density of the ground-state structure of Calcium peroxide (CaO2) is 3.31 g/cm³.
How many polymorphs of CaO2 are known?
197 structures of CaO2 are reported across 4 databases, spanning 27 distinct space groups.
What elements does CaO2 contain?
Calcium peroxide (CaO2) contains Ca and O (2 elements).
Where does the data for CaO2 come from?
CaO2 data is cross-referenced from materials_project, mpaloe, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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