LiAlSiH2O5
LiAlSiH2O5 has a DFT band gap of 1.72–4.88 eV across 14 reported structures in 2 space groups; its lowest-energy polymorph is orthorhombic (Pna21 (No. 33)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for LiAlSiH2O5, 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.
1.72–4.88 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.
0.013 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.
14
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiAlSiH2O5, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 4.81 | 0.0132 | -6.879 | 2.22 |
| Pna21 (No. 33) | orthorhombic | 4.58 | 0.0245 | -6.868 | 2.20 |
| Pna21 (No. 33) | orthorhombic | 4.88 | 0.0285 | -6.864 | 2.28 |
| Pna21 (No. 33) | orthorhombic | 4.25 | 0.0987 | -6.794 | 1.96 |
| Pna21 (No. 33) | orthorhombic | 4.41 | 0.1022 | -6.790 | 1.97 |
| Pna21 (No. 33) | orthorhombic | 4.18 | 0.1088 | -6.784 | 1.85 |
| Pna21 (No. 33) | orthorhombic | 4.28 | 0.1310 | -6.761 | 1.88 |
| Pna21 (No. 33) | orthorhombic | 4.33 | 0.1436 | -6.749 | 1.91 |
| Pna21 (No. 33) | orthorhombic | 3.19 | 0.4309 | -6.461 | 1.83 |
| Pna21 (No. 33) | orthorhombic | 1.72 | 0.6354 | -6.257 | 1.88 |
| No. 0 | unknown | — | — | — | 0.57 |
| Pna21 (No. 33) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about LiAlSiH2O5, answered from cross-validated data.
What is the band gap of LiAlSiH2O5?
LiAlSiH2O5 has a DFT-computed band gap of 1.72–4.88 eV across 14 reported structures.
More questions
Is LiAlSiH2O5 a metal, semiconductor, or insulator?
With a wide band gap up to 4.88 eV it is an insulator / wide-band-gap material.
Is LiAlSiH2O5 thermodynamically stable?
LiAlSiH2O5 has a lowest energy above hull of 0.013 eV/atom (near hull (likely stable)).
What is the crystal structure of LiAlSiH2O5?
The lowest-energy reported polymorph of LiAlSiH2O5 is orthorhombic symmetry, space group Pna21 (No. 33).
What is the density of LiAlSiH2O5?
The computed density of the ground-state structure of LiAlSiH2O5 is 2.22 g/cm³.
How many polymorphs of LiAlSiH2O5 are known?
14 structures of LiAlSiH2O5 are reported across 3 databases, spanning 2 distinct space groups.
What elements does LiAlSiH2O5 contain?
LiAlSiH2O5 contains Al, H, Li, O, and Si (5 elements).
Where does the data for LiAlSiH2O5 come from?
LiAlSiH2O5 data is cross-referenced from materials_project, cod, jarvis.
Explore
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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