Al4Ca2H12O26Si6
Al4Ca2H12O26Si6 is a hydrated aluminosilicate framework that exhibits wide-gap insulating properties and high thermodynamic stability.
About Al4Ca2H12O26Si6
Al4Ca2H12O26Si6 is a complex aluminosilicate characterized by its insulating electronic nature and a framework structure typical of hydrated mineral phases. Its composition, featuring calcium and aluminum within a silicate lattice, positions it as a significant candidate for structural studies within the zeolite family.
Due to its near-hull thermodynamic stability, this compound is considered a promising target for experimental synthesis. Its structural complexity and potential for ion exchange make it an intriguing subject for researchers investigating advanced porous materials and mineral-inspired frameworks.
Key Properties
Cross-validated computational properties for Al4Ca2H12O26Si6, 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 Al4Ca2H12O26Si6, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 5.12 | 0.0054 | -7.049 | 2.21 |
| Cc (No. 9) | monoclinic | 4.84 | 0.0120 | -7.042 | 2.19 |
| Cc (No. 9) | monoclinic | 4.70 | 0.0164 | -7.038 | 2.15 |
| Cc (No. 9) | — | — | — | — | — |
| Cc (No. 9) | — | — | — | — | — |
| Cc (No. 9) | — | — | — | — | — |
| Cc (No. 9) | monoclinic | — | — | — | 0.57 |
| No. 0 | unknown | — | — | — | 0.28 |
| No. 0 | unknown | — | — | — | 0.29 |
Applications
Where Al4Ca2H12O26Si6 is used.
Frequently Asked Questions
Common questions about Al4Ca2H12O26Si6, answered from cross-validated data.
What is Al4Ca2H12O26Si6?
Al4Ca2H12O26Si6 is a hydrated aluminosilicate framework that exhibits wide-gap insulating properties and high thermodynamic stability.
What is Al4Ca2H12O26Si6 used for?
What is the band gap of Al4Ca2H12O26Si6?
Is Al4Ca2H12O26Si6 a metal, semiconductor, or insulator?
Is Al4Ca2H12O26Si6 thermodynamically stable?
What is the crystal structure of Al4Ca2H12O26Si6?
What is the density of Al4Ca2H12O26Si6?
How many polymorphs of Al4Ca2H12O26Si6 are known?
What elements does Al4Ca2H12O26Si6 contain?
Where does the data for Al4Ca2H12O26Si6 come from?
How It Compares
Within the aluminosilicates and zeolite frameworks class.
Within the diverse class of aluminosilicates, Al4Ca2H12O26Si6 occupies a distinct niche compared to anhydrous or low-hydration siblings like Ca2Al2SiO7 or the common framework silicate NaAlSi3O8. While many class members are defined by their rigid, anhydrous lattices, this compound incorporates significant hydrogen content, which influences its structural stability and potential for catalytic or adsorbent applications.
Related Compounds
Other Aluminosilicates and Zeolite Frameworks in the database.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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