Al2Si2H4O9
Al2Si2H4O9 has a DFT band gap of 4.23–4.99 eV across 21 reported structures in 4 space groups; its lowest-energy polymorph is monoclinic (Cc (No. 9)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Al2Si2H4O9, 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.
4.23–4.99 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.
0.018 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.
Near hull (likely stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
21
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Al2Si2H4O9, 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 | 4.93 | 0.0180 | -7.109 | 2.50 |
| P1 (No. 1) | triclinic | 4.99 | 0.0187 | -7.108 | 2.52 |
| Cc (No. 9) | monoclinic | 4.87 | 0.0202 | -7.106 | 2.46 |
| Cc (No. 9) | monoclinic | 4.90 | 0.0211 | -7.106 | 2.49 |
| Cm (No. 8) | monoclinic | 4.94 | 0.0225 | -7.104 | 2.54 |
| Cm (No. 8) | monoclinic | 4.51 | 0.0357 | -7.091 | 2.46 |
| Cc (No. 9) | monoclinic | 4.23 | 0.3813 | -6.745 | 1.81 |
| Cc (No. 9) | monoclinic | 0.00 | 0.6689 | -6.458 | 1.89 |
| No. 0 | unknown | — | — | — | 2.60 |
| No. 0 | unknown | — | — | — | 0.65 |
| No. 0 | unknown | — | — | — | 2.60 |
| P1 (No. 1) | triclinic | — | — | — | 2.60 |
Reference
Frequently Asked Questions
Common questions about Al2Si2H4O9, answered from cross-validated data.
What is the band gap of Al2Si2H4O9?
Al2Si2H4O9 has a DFT-computed band gap of 4.23–4.99 eV across 21 reported structures.
More questions
Is Al2Si2H4O9 a metal, semiconductor, or insulator?
With a wide band gap up to 4.99 eV it is an insulator / wide-band-gap material.
Is Al2Si2H4O9 thermodynamically stable?
Al2Si2H4O9 has a lowest energy above hull of 0.018 eV/atom (near hull (likely stable)).
What is the crystal structure of Al2Si2H4O9?
The lowest-energy reported polymorph of Al2Si2H4O9 is monoclinic symmetry, space group Cc (No. 9).
What is the density of Al2Si2H4O9?
The computed density of the ground-state structure of Al2Si2H4O9 is 2.50 g/cm³.
How many polymorphs of Al2Si2H4O9 are known?
21 structures of Al2Si2H4O9 are reported across 3 databases, spanning 4 distinct space groups.
What elements does Al2Si2H4O9 contain?
Al2Si2H4O9 contains Al, H, O, and Si (4 elements).
Where does the data for Al2Si2H4O9 come from?
Al2Si2H4O9 data is cross-referenced from materials_project, cod, jarvis.
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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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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