Al3Li3O12Si3
Al3Li3O12Si3 has a DFT band gap of 4.69–5.25 eV across 14 reported structures in 7 space groups; its lowest-energy polymorph is trigonal (R3 (No. 146)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Al3Li3O12Si3, aggregated across 4 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.
4.69–5.25 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
14
4 databases, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Al3Li3O12Si3, 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. |
|---|---|---|---|---|---|
| R3 (No. 146) | trigonal | 5.25 | 0.0000 | -7.621 | 2.69 |
| P6422 (No. 181) | hexagonal | 4.85 | 0.0062 | -7.615 | 2.35 |
| P6222 (No. 180) | hexagonal | 4.85 | 0.0067 | -7.614 | 2.27 |
| P6222 (No. 180) | hexagonal | 4.80 | 0.0077 | -7.613 | 2.26 |
| P6422 (No. 181) | hexagonal | 4.80 | 0.0077 | -7.613 | 2.26 |
| P6222 (No. 180) | hexagonal | 4.69 | 0.0195 | -7.601 | 2.28 |
| Pc (No. 7) | monoclinic | 5.21 | 0.0224 | -7.598 | 2.49 |
| Pna21 (No. 33) | orthorhombic | 5.24 | 0.0271 | -7.594 | 2.48 |
| P2 (No. 3) | monoclinic | 4.70 | 0.0301 | -7.591 | 2.28 |
| No. 0 | unknown | — | — | — | 0.29 |
| P6422 (No. 181) | — | — | — | — | — |
| P6222 (No. 180) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Al3Li3O12Si3, answered from cross-validated data.
What is the band gap of Al3Li3O12Si3?
Al3Li3O12Si3 has a DFT-computed band gap of 4.69–5.25 eV across 14 reported structures.
More questions
Is Al3Li3O12Si3 a metal, semiconductor, or insulator?
With a wide band gap up to 5.25 eV it is an insulator / wide-band-gap material.
Is Al3Li3O12Si3 thermodynamically stable?
Yes — Al3Li3O12Si3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Al3Li3O12Si3?
The lowest-energy reported polymorph of Al3Li3O12Si3 is trigonal symmetry, space group R3 (No. 146).
What is the density of Al3Li3O12Si3?
The computed density of the ground-state structure of Al3Li3O12Si3 is 2.69 g/cm³.
How many polymorphs of Al3Li3O12Si3 are known?
14 structures of Al3Li3O12Si3 are reported across 4 databases, spanning 7 distinct space groups.
What elements does Al3Li3O12Si3 contain?
Al3Li3O12Si3 contains Al, Li, O, and Si (4 elements).
Where does the data for Al3Li3O12Si3 come from?
Al3Li3O12Si3 data is cross-referenced from materials_project, cod, aflow, 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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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