Li26Si8
Li26Si8 has a DFT band gap of Metallic / not reported across 10 reported structures in 2 space groups; its lowest-energy polymorph is orthorhombic (Pbam (No. 55)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Li26Si8, 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.
Metallic / not reported
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.
10
4 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li26Si8, 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. |
|---|---|---|---|---|---|
| Pbam (No. 55) | orthorhombic | 0.00 | 0.0000 | -2.970 | 1.28 |
| — | — | — | — | — | 1.27 |
| F-43m (No. 216) | cubic | — | — | — | 0.05 |
| F-43m (No. 216) | cubic | — | — | — | 0.05 |
| — | — | — | — | — | 1.27 |
| Pbam (No. 55) | — | — | — | — | — |
| — | — | — | — | — | 1.27 |
| — | — | — | — | — | 1.27 |
| Pbam (No. 55) | — | — | — | — | — |
| Pbam (No. 55) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Li26Si8, answered from cross-validated data.
What is the band gap of Li26Si8?
Li26Si8 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Li26Si8 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Li26Si8 thermodynamically stable?
Yes — Li26Si8 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Li26Si8?
The lowest-energy reported polymorph of Li26Si8 is orthorhombic symmetry, space group Pbam (No. 55).
What is the density of Li26Si8?
The computed density of the ground-state structure of Li26Si8 is 1.28 g/cm³.
How many polymorphs of Li26Si8 are known?
10 structures of Li26Si8 are reported across 4 databases, spanning 2 distinct space groups.
What elements does Li26Si8 contain?
Li26Si8 contains Li and Si (2 elements).
Where does the data for Li26Si8 come from?
Li26Si8 data is cross-referenced from materials_project, omat24, cod, aflow.
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Related Compounds
Other Silicon Anode Materials in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- 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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