Cl1Li1O3
Cl1Li1O3 has a DFT band gap of Metallic / not reported across 4 reported structures in 2 space groups; its lowest-energy polymorph is unknown (No. 0). Cross-validated across 2 computational databases.
Overview
Key Properties
Cross-validated computational properties for Cl1Li1O3, aggregated across 2 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.
—
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
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
2 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Cl1Li1O3, 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. |
|---|---|---|---|---|---|
| No. 0 | unknown | — | — | — | 0.54 |
| Pm-3m (No. 221) | — | — | — | — | — |
| Pm-3m (No. 221) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.53 |
Reference
Frequently Asked Questions
Common questions about Cl1Li1O3, answered from cross-validated data.
What is the band gap of Cl1Li1O3?
Cl1Li1O3 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Cl1Li1O3 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
What is the crystal structure of Cl1Li1O3?
The lowest-energy reported polymorph of Cl1Li1O3 is unknown symmetry, space group No. 0.
What is the density of Cl1Li1O3?
The computed density of the ground-state structure of Cl1Li1O3 is 0.54 g/cm³.
How many polymorphs of Cl1Li1O3 are known?
4 structures of Cl1Li1O3 are reported across 2 databases, spanning 2 distinct space groups.
What elements does Cl1Li1O3 contain?
Cl1Li1O3 contains Cl, Li, and O (3 elements).
Where does the data for Cl1Li1O3 come from?
Cl1Li1O3 data is cross-referenced from cod, aflow.
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Related Compounds
Other Antiperovskite Lithium Conductors in the database.
Data sources & attribution
- 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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