C3H6Ca3O12
C3H6Ca3O12 is a stable, insulating calcium-based compound that serves as a subject for structural and synthesis research.
About C3H6Ca3O12
C3H6Ca3O12 is a complex inorganic compound composed of carbon, calcium, hydrogen, and oxygen. It functions as a wide-gap insulator, characterized by its electronic structure that limits electrical conductivity under standard conditions.
This material is recognized for its proximity to the thermodynamic hull, indicating that it is a stable candidate for experimental synthesis. Its structural configuration is of interest for researchers investigating the stability of calcium-based organic-inorganic hybrid frameworks.
Key Properties
Cross-validated computational properties for C3H6Ca3O12, 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.
Reported Structures
Lowest-energy structures reported for C3H6Ca3O12, 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. |
|---|---|---|---|---|---|
| P31 (No. 144) | trigonal | 5.22 | 0.0228 | -6.864 | 2.47 |
| P31 (No. 144) | trigonal | 0.00 | 0.0268 | -6.860 | 2.46 |
| No. 0 | unknown | — | — | — | 0.81 |
| — | — | — | — | — | 2.07 |
Applications
Where C3H6Ca3O12 is used.
Frequently Asked Questions
Common questions about C3H6Ca3O12, answered from cross-validated data.
What is C3H6Ca3O12?
C3H6Ca3O12 is a stable, insulating calcium-based compound that serves as a subject for structural and synthesis research.
What is C3H6Ca3O12 used for?
What is the band gap of C3H6Ca3O12?
Is C3H6Ca3O12 a metal, semiconductor, or insulator?
Is C3H6Ca3O12 thermodynamically stable?
What is the crystal structure of C3H6Ca3O12?
What is the density of C3H6Ca3O12?
How many polymorphs of C3H6Ca3O12 are known?
What elements does C3H6Ca3O12 contain?
Where does the data for C3H6Ca3O12 come from?
How It Compares
As a unique entry in this structural space, C3H6Ca3O12 serves as a foundational reference point for understanding the stability of calcium-based polyatomic compounds. It represents a specific stoichiometry that provides insights into the potential for forming complex insulating solids within this chemical family.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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