Al2Li2O14Si4
Al2Li2O14Si4 has a DFT band gap of 1.86 eV across 8 reported structures in 2 space groups; its lowest-energy polymorph is triclinic (P1 (No. 1)). Cross-validated across 3 computational databases.
Overview
Key Properties
Cross-validated computational properties for Al2Li2O14Si4, 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.
1.86 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.
0.161 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.
Above hull
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
8
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Al2Li2O14Si4, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 0.00 | 0.1614 | -7.423 | 2.19 |
| P1 (No. 1) | triclinic | 1.86 | 0.2961 | -7.288 | 2.15 |
| No. 0 | unknown | — | — | — | 2.27 |
| No. 0 | unknown | — | — | — | 2.28 |
| No. 0 | unknown | — | — | — | 2.26 |
| — | — | — | — | — | 1.77 |
| No. 0 | unknown | — | — | — | 2.42 |
| — | — | — | — | — | 1.21 |
Reference
Frequently Asked Questions
Common questions about Al2Li2O14Si4, answered from cross-validated data.
What is the band gap of Al2Li2O14Si4?
Al2Li2O14Si4 has a DFT-computed band gap of 1.86 eV across 8 reported structures.
More questions
Is Al2Li2O14Si4 a metal, semiconductor, or insulator?
With a band gap up to 1.86 eV it is a semiconductor.
Is Al2Li2O14Si4 thermodynamically stable?
Al2Li2O14Si4 has a lowest energy above hull of 0.161 eV/atom (above hull).
What is the crystal structure of Al2Li2O14Si4?
The lowest-energy reported polymorph of Al2Li2O14Si4 is triclinic symmetry, space group P1 (No. 1).
What is the density of Al2Li2O14Si4?
The computed density of the ground-state structure of Al2Li2O14Si4 is 2.19 g/cm³.
How many polymorphs of Al2Li2O14Si4 are known?
8 structures of Al2Li2O14Si4 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Al2Li2O14Si4 contain?
Al2Li2O14Si4 contains Al, Li, O, and Si (4 elements).
Where does the data for Al2Li2O14Si4 come from?
Al2Li2O14Si4 data is cross-referenced from materials_project, cod, omat24.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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