In4Li4S12Si2
In4Li4S12Si2 has a DFT band gap of 2.43 eV across 3 reported structures in 2 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 In4Li4S12Si2, 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.
2.43 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.
0.004 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.
3
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for In4Li4S12Si2, 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 | 2.43 | 0.0041 | -4.730 | 3.07 |
| Cc (No. 9) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.80 |
Reference
Frequently Asked Questions
Common questions about In4Li4S12Si2, answered from cross-validated data.
What is the band gap of In4Li4S12Si2?
In4Li4S12Si2 has a DFT-computed band gap of 2.43 eV across 3 reported structures.
More questions
Is In4Li4S12Si2 a metal, semiconductor, or insulator?
With a band gap up to 2.43 eV it is a semiconductor.
Is In4Li4S12Si2 thermodynamically stable?
In4Li4S12Si2 has a lowest energy above hull of 0.004 eV/atom (near hull (likely stable)).
What is the crystal structure of In4Li4S12Si2?
The lowest-energy reported polymorph of In4Li4S12Si2 is monoclinic symmetry, space group Cc (No. 9).
What is the density of In4Li4S12Si2?
The computed density of the ground-state structure of In4Li4S12Si2 is 3.07 g/cm³.
How many polymorphs of In4Li4S12Si2 are known?
3 structures of In4Li4S12Si2 are reported across 3 databases, spanning 2 distinct space groups.
What elements does In4Li4S12Si2 contain?
In4Li4S12Si2 contains In, Li, S, and Si (4 elements).
Where does the data for In4Li4S12Si2 come from?
In4Li4S12Si2 data is cross-referenced from materials_project, aflow, cod.
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Related Compounds
Other Sulfide Solid Electrolytes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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