Cl2LiY
Cl2LiY has a DFT band gap of Metallic / not reported across 13 reported structures in 1 space group. Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Cl2LiY, 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.
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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.
Not assessed
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
13
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Cl2LiY, 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. |
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| — | — | — | — | — | 3.43 |
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| P4mm (No. 99) | — | — | — | — | — |
| — | — | — | — | — | 3.61 |
Reference
Frequently Asked Questions
Common questions about Cl2LiY, answered from cross-validated data.
What is the band gap of Cl2LiY?
Cl2LiY is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Cl2LiY a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
What is the density of Cl2LiY?
The computed density of the ground-state structure of Cl2LiY is 3.43 g/cm³.
How many polymorphs of Cl2LiY are known?
13 structures of Cl2LiY are reported across 3 databases, spanning 1 distinct space group.
What elements does Cl2LiY contain?
Cl2LiY contains Cl, Li, and Y (3 elements).
Where does the data for Cl2LiY come from?
Cl2LiY data is cross-referenced from omat24, alexandria, nomad.
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Related Compounds
Other Halide Solid Electrolytes in the database.
Data sources & attribution
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- alexandria — Data from alexandria.
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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