Li4AlCr3O8
This compound is a complex lithium-based oxide containing aluminum and chromium. It is primarily studied in the context of materials science research for its structural properties and potential behavior in electrochemical systems.
Overview
Key Properties
Cross-validated computational properties for Li4AlCr3O8, 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.
1.28–3.40 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.
0.010 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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
41
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li4AlCr3O8, 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-1 (No. 2) | triclinic | 3.23 | 0.0101 | -7.566 | 3.89 |
| P2/m (No. 10) | monoclinic | 3.15 | 0.0102 | -7.566 | 3.91 |
| C2/m (No. 12) | monoclinic | 3.18 | 0.0116 | -7.564 | 3.90 |
| C2/m (No. 12) | monoclinic | 3.17 | 0.0122 | -7.564 | 3.90 |
| R-3m (No. 166) | trigonal | 3.31 | 0.0128 | -7.563 | 3.89 |
| P-1 (No. 2) | triclinic | 3.21 | 0.0163 | -7.560 | 3.91 |
| P-1 (No. 2) | triclinic | 3.22 | 0.0165 | -7.559 | 3.91 |
| P-1 (No. 2) | triclinic | 3.40 | 0.0167 | -7.559 | 3.92 |
| P-1 (No. 2) | triclinic | 3.15 | 0.0167 | -7.559 | 3.92 |
| P-1 (No. 2) | triclinic | 1.28 | 1.0771 | -6.499 | 3.92 |
| P-1 (No. 2) | triclinic | 0.00 | 1.4619 | -6.114 | 3.92 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.91 |
Uses
Applications
Where Li4AlCr3O8 is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about Li4AlCr3O8, answered from cross-validated data.
What is Li4AlCr3O8?
This compound is a complex lithium-based oxide containing aluminum and chromium. It is primarily studied in the context of materials science research for its structural properties and potential behavior in electrochemical systems.
More questions
What is Li4AlCr3O8 used for?
Li4AlCr3O8 is used in materials science research and solid-state chemistry studies.
What is the band gap of Li4AlCr3O8?
Li4AlCr3O8 has a DFT-computed band gap of 1.28–3.40 eV across 41 reported structures.
Is Li4AlCr3O8 a metal, semiconductor, or insulator?
With a wide band gap up to 3.40 eV it is an insulator / wide-band-gap material.
Is Li4AlCr3O8 thermodynamically stable?
Li4AlCr3O8 has a lowest energy above hull of 0.010 eV/atom (near hull (likely stable)).
What is the crystal structure of Li4AlCr3O8?
The lowest-energy reported polymorph of Li4AlCr3O8 is triclinic symmetry, space group P-1 (No. 2).
What is the density of Li4AlCr3O8?
The computed density of the ground-state structure of Li4AlCr3O8 is 3.89 g/cm³.
How many polymorphs of Li4AlCr3O8 are known?
41 structures of Li4AlCr3O8 are reported across 3 databases, spanning 4 distinct space groups.
What elements does Li4AlCr3O8 contain?
Li4AlCr3O8 contains Al, Cr, Li, and O (4 elements).
Where does the data for Li4AlCr3O8 come from?
Li4AlCr3O8 data is cross-referenced from materials_project, mpaloe, jarvis.
Explore
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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