Cl4Li12O4
Cl4Li12O4 has a DFT band gap of 4.93 eV across 3 reported structures in 1 space group; its lowest-energy polymorph is cubic (Pm-3m (No. 221)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Cl4Li12O4, 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.
4.93 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.
0.029 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
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
2 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Cl4Li12O4, 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. |
|---|---|---|---|---|---|
| Pm-3m (No. 221) | cubic | 4.93 | 0.0291 | -4.569 | 2.01 |
| — | — | — | — | — | 1.58 |
| — | — | — | — | — | 1.74 |
Reference
Frequently Asked Questions
Common questions about Cl4Li12O4, answered from cross-validated data.
What is the band gap of Cl4Li12O4?
Cl4Li12O4 has a DFT-computed band gap of 4.93 eV across 3 reported structures.
More questions
Is Cl4Li12O4 a metal, semiconductor, or insulator?
With a wide band gap up to 4.93 eV it is an insulator / wide-band-gap material.
Is Cl4Li12O4 thermodynamically stable?
Cl4Li12O4 has a lowest energy above hull of 0.029 eV/atom (metastable).
What is the crystal structure of Cl4Li12O4?
The lowest-energy reported polymorph of Cl4Li12O4 is cubic symmetry, space group Pm-3m (No. 221).
What is the density of Cl4Li12O4?
The computed density of the ground-state structure of Cl4Li12O4 is 2.01 g/cm³.
How many polymorphs of Cl4Li12O4 are known?
3 structures of Cl4Li12O4 are reported across 2 databases, spanning 1 distinct space group.
What elements does Cl4Li12O4 contain?
Cl4Li12O4 contains Cl, Li, and O (3 elements).
Where does the data for Cl4Li12O4 come from?
Cl4Li12O4 data is cross-referenced from materials_project, omat24.
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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).
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