Al2O6Si2
pyrophyllite · Al2Si2O6
Al2O6Si2 is a metastable aluminosilicate framework material that acts as a wide-gap insulator.
About pyrophyllite
Al2O6Si2 is a complex aluminosilicate framework that functions as a wide-gap insulator. Its structural configuration reflects the intricate bonding between aluminum, silicon, and oxygen, which defines its role within the broader family of silicate minerals.
This material is characterized by its metastable nature, which makes it a subject of significant interest in structural studies. Its ability to adopt multiple configurations contributes to its utility in specialized chemical and geological research applications.
Key Properties
Cross-validated computational properties for pyrophyllite, 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 Al2O6Si2, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 0.36 | 0.0914 | -7.966 | 2.64 |
| C222 (No. 21) | orthorhombic | 0.00 | 0.1149 | -7.943 | 2.24 |
| P43212 (No. 96) | tetragonal | 0.00 | 0.1225 | -7.935 | 2.36 |
| P1 (No. 1) | triclinic | 0.00 | 0.1244 | -7.933 | 1.40 |
| I41/acd (No. 142) | tetragonal | 0.00 | 0.1310 | -7.927 | 1.79 |
| P-1 (No. 2) | triclinic | 3.03 | 0.1843 | -7.873 | 2.71 |
| Pm-3m (No. 221) | cubic | 0.00 | 1.0383 | -6.957 | 3.80 |
| — | — | — | — | — | 3.10 |
| — | — | — | — | — | 3.10 |
| — | — | — | — | — | 3.10 |
| No. 0 | unknown | — | — | — | 0.15 |
Applications
Where pyrophyllite is used.
Frequently Asked Questions
Common questions about pyrophyllite, answered from cross-validated data.
What is Al2O6Si2?
Al2O6Si2 is a metastable aluminosilicate framework material that acts as a wide-gap insulator.
What is Al2O6Si2 used for?
What is the band gap of Al2O6Si2?
Is Al2O6Si2 a metal, semiconductor, or insulator?
Is Al2O6Si2 thermodynamically stable?
What is the crystal structure of Al2O6Si2?
What is the density of Al2O6Si2?
How many polymorphs of Al2O6Si2 are known?
What elements does Al2O6Si2 contain?
Where does the data for Al2O6Si2 come from?
How It Compares
Within the aluminosilicates and zeolite frameworks class.
Within the diverse class of aluminosilicates, Al2O6Si2 occupies a distinct position compared to more common framework structures like NaAlSi3O8 or the highly stable Al2SiO5 polymorphs. While many members of this group are prized for their high thermodynamic stability, Al2O6Si2 stands out for its metastable characteristics, offering a unique structural profile that differentiates it from the more rigid, naturally occurring silicates found in the Earth's crust.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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