C2CaO5
C2CaO5 is a semiconducting calcium-carbon-oxygen compound that is currently classified as a metastable material.
About C2CaO5
C2CaO5 is a complex carbon-based calcium compound that exhibits semiconducting electronic behavior. Its composition suggests a specialized role in chemical synthesis or materials research where specific carbon-oxygen-calcium coordination is required.
Due to its position above the thermodynamic hull, this material is considered metastable. Its existence across multiple reported structures highlights its scientific interest as a synthetic target in inorganic chemistry.
Key Properties
Cross-validated computational properties for C2CaO5, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of C2CaO5. 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.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for C2CaO5, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.76 | 0.6036 | -7.390 | 2.16 |
| C2/m (No. 12) | monoclinic | 0.61 | 0.6039 | -7.390 | 2.16 |
| P21/c (No. 14) | monoclinic | 1.01 | 0.7863 | -7.208 | 1.87 |
| No. 0 | unknown | — | — | — | 0.55 |
| — | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.17 |
Frequently Asked Questions
Common questions about C2CaO5, answered from cross-validated data.
What is C2CaO5?
C2CaO5 is a semiconducting calcium-carbon-oxygen compound that is currently classified as a metastable material.
What is the band gap of C2CaO5?
Is C2CaO5 a metal, semiconductor, or insulator?
Is C2CaO5 thermodynamically stable?
What is the crystal structure of C2CaO5?
What is the density of C2CaO5?
How many polymorphs of C2CaO5 are known?
What elements does C2CaO5 contain?
Where does the data for C2CaO5 come from?
How It Compares
As a unique inorganic compound, C2CaO5 represents a distinct structural arrangement within the broader landscape of calcium-carbon-oxygen materials. It stands as a specialized entry that warrants further investigation into its potential for metastable phase stabilization.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- alexandria — Data from alexandria.
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