Al1O3Si1
Al1O3Si1 has a DFT band gap of 0.36–3.03 eV across 10 reported structures in 8 space groups; its lowest-energy polymorph is monoclinic (C2/c (No. 15)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Al1O3Si1, 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.
0.36–3.03 eV
Range across DFT structures
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.
0.091 eV/atom
Best (lowest) across sources
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.
Metastable
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
10
3 databases, 8 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Al1O3Si1, 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 |
| No. 0 | unknown | — | — | — | 0.15 |
| Pm-3m (No. 221) | — | — | — | — | — |
| Pm-3m (No. 221) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Al1O3Si1, answered from cross-validated data.
What is the band gap of Al1O3Si1?
Al1O3Si1 has a DFT-computed band gap of 0.36–3.03 eV across 10 reported structures.
More questions
Is Al1O3Si1 a metal, semiconductor, or insulator?
With a wide band gap up to 3.03 eV it is an insulator / wide-band-gap material.
Is Al1O3Si1 thermodynamically stable?
Al1O3Si1 has a lowest energy above hull of 0.091 eV/atom (metastable).
What is the crystal structure of Al1O3Si1?
The lowest-energy reported polymorph of Al1O3Si1 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of Al1O3Si1?
The computed density of the ground-state structure of Al1O3Si1 is 2.64 g/cm³.
How many polymorphs of Al1O3Si1 are known?
10 structures of Al1O3Si1 are reported across 3 databases, spanning 8 distinct space groups.
What elements does Al1O3Si1 contain?
Al1O3Si1 contains Al, O, and Si (3 elements).
Where does the data for Al1O3Si1 come from?
Al1O3Si1 data is cross-referenced from materials_project, cod, aflow.
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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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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