I6Li2Sc2
I6Li2Sc2 has a DFT band gap of Metallic / not reported across 4 reported structures in 1 space group; its lowest-energy polymorph is hexagonal (P-6c2 (No. 188)). Cross-validated across 3 computational databases.
Overview
Key Properties
Cross-validated computational properties for I6Li2Sc2, 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.
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.
0.048 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for I6Li2Sc2, 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. |
|---|---|---|---|---|---|
| P-6c2 (No. 188) | hexagonal | 0.00 | 0.0477 | -3.910 | 4.42 |
| P-6c2 (No. 188) | — | — | — | — | — |
| — | — | — | — | — | 3.26 |
| — | — | — | — | — | 4.19 |
Reference
Frequently Asked Questions
Common questions about I6Li2Sc2, answered from cross-validated data.
What is the band gap of I6Li2Sc2?
I6Li2Sc2 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is I6Li2Sc2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is I6Li2Sc2 thermodynamically stable?
I6Li2Sc2 has a lowest energy above hull of 0.048 eV/atom (metastable).
What is the crystal structure of I6Li2Sc2?
The lowest-energy reported polymorph of I6Li2Sc2 is hexagonal symmetry, space group P-6c2 (No. 188).
What is the density of I6Li2Sc2?
The computed density of the ground-state structure of I6Li2Sc2 is 4.42 g/cm³.
How many polymorphs of I6Li2Sc2 are known?
4 structures of I6Li2Sc2 are reported across 3 databases, spanning 1 distinct space group.
What elements does I6Li2Sc2 contain?
I6Li2Sc2 contains I, Li, and Sc (3 elements).
Where does the data for I6Li2Sc2 come from?
I6Li2Sc2 data is cross-referenced from materials_project, aflow, omat24.
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Related Compounds
Other Halide 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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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