C2Ca2O6
C2Ca2O6 is a stable, wide-band-gap insulating compound composed of calcium, carbon, and oxygen.
About C2Ca2O6
C2Ca2O6 is a thermodynamically stable inorganic compound that sits firmly on the convex hull, indicating significant structural integrity. Its electronic character is defined by a wide-band-gap, classifying it as an insulator with potential for specialized dielectric or structural applications.
Due to its high data richness, this material has been extensively characterized across multiple structural databases. Its stability and insulating nature make it a compelling subject for researchers investigating complex calcium-based carbon-oxygen systems.
Key Properties
Cross-validated computational properties for C2Ca2O6, 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.
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.
Reported Structures
Lowest-energy structures reported for C2Ca2O6, 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. |
|---|---|---|---|---|---|
| R-3c (No. 167) | trigonal | 5.00 | 0.0000 | -7.904 | 2.70 |
| P21/c (No. 14) | monoclinic | 5.01 | 0.0009 | -7.903 | 2.71 |
| Pnma (No. 62) | orthorhombic | 4.19 | 0.0010 | -7.903 | 2.96 |
| P-1 (No. 2) | triclinic | 5.04 | 0.0027 | -7.901 | 2.85 |
| P-1 (No. 2) | triclinic | 4.93 | 0.0047 | -7.899 | 2.90 |
| P-1 (No. 2) | triclinic | 4.86 | 0.0067 | -7.897 | 2.77 |
| C2 (No. 5) | monoclinic | 4.97 | 0.0072 | -7.896 | 2.60 |
| C2/c (No. 15) | monoclinic | 4.92 | 0.0073 | -7.896 | 2.65 |
| P6522 (No. 179) | hexagonal | 4.94 | 0.0081 | -7.896 | 2.55 |
| P-1 (No. 2) | triclinic | 4.96 | 0.0082 | -7.895 | 2.56 |
| P321 (No. 150) | trigonal | 5.66 | 0.0082 | -7.895 | 2.69 |
| Pnma (No. 62) | orthorhombic | 4.72 | 0.0127 | -7.891 | 2.67 |
Frequently Asked Questions
Common questions about C2Ca2O6, answered from cross-validated data.
What is C2Ca2O6?
C2Ca2O6 is a stable, wide-band-gap insulating compound composed of calcium, carbon, and oxygen.
What is the band gap of C2Ca2O6?
Is C2Ca2O6 a metal, semiconductor, or insulator?
Is C2Ca2O6 thermodynamically stable?
What is the crystal structure of C2Ca2O6?
What is the density of C2Ca2O6?
How many polymorphs of C2Ca2O6 are known?
What elements does C2Ca2O6 contain?
Where does the data for C2Ca2O6 come from?
How It Compares
As a thermodynamically stable phase, C2Ca2O6 represents a robust structural configuration within its chemical system. It serves as a foundational reference point for understanding the energetic landscape of calcium-carbon-oxygen compounds, providing a stable baseline for comparison against more volatile or metastable variants.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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