Cl4Li4O8
Cl4Li4O8 has a DFT band gap of 2.69 eV across 4 reported structures in 2 space groups; its lowest-energy polymorph is tetragonal (P42/ncm (No. 138)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Cl4Li4O8, 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.
2.69 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.
0.193 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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Cl4Li4O8, 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. |
|---|---|---|---|---|---|
| P42/ncm (No. 138) | tetragonal | 2.69 | 0.1926 | -4.512 | 1.98 |
| P42/mmc (No. 131) | tetragonal | 0.00 | 0.2850 | -4.232 | 1.00 |
| — | — | — | — | — | 2.09 |
| P42/ncm (No. 138) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Cl4Li4O8, answered from cross-validated data.
What is the band gap of Cl4Li4O8?
Cl4Li4O8 has a DFT-computed band gap of 2.69 eV across 4 reported structures.
More questions
Is Cl4Li4O8 a metal, semiconductor, or insulator?
With a band gap up to 2.69 eV it is a semiconductor.
Is Cl4Li4O8 thermodynamically stable?
Cl4Li4O8 has a lowest energy above hull of 0.193 eV/atom (above hull).
What is the crystal structure of Cl4Li4O8?
The lowest-energy reported polymorph of Cl4Li4O8 is tetragonal symmetry, space group P42/ncm (No. 138).
What is the density of Cl4Li4O8?
The computed density of the ground-state structure of Cl4Li4O8 is 1.98 g/cm³.
How many polymorphs of Cl4Li4O8 are known?
4 structures of Cl4Li4O8 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Cl4Li4O8 contain?
Cl4Li4O8 contains Cl, Li, and O (3 elements).
Where does the data for Cl4Li4O8 come from?
Cl4Li4O8 data is cross-referenced from materials_project, omat24, aflow.
Explore
Related Compounds
Other Antiperovskite Lithium Conductors 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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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