Li4AlCr3O8
Li4AlCr3O8 is a layered lithium transition-metal oxide that functions as a wide-band-gap insulating material with promising structural stability for electrochemical applications.
About Li4AlCr3O8
Li4AlCr3O8 belongs to the class of layered lithium transition-metal oxides, a group of materials central to the development of modern electrochemical systems. As a wide-band-gap insulator, it exhibits distinct electronic characteristics that differentiate it from the more conductive, commercially prevalent cathode materials. Its structural configuration suggests a stable framework that is of significant interest for fundamental materials research.
This compound is currently recognized as a near-hull material, indicating that it is likely synthesizable under appropriate laboratory conditions. With numerous reported structures across major databases, it serves as a valuable subject for investigating the interplay between lithium mobility and transition-metal ordering within oxide lattices.
Key Properties
Cross-validated computational properties for Li4AlCr3O8, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Li4AlCr3O8. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 1.13 | 0.0000 | -2.438 | — |
| P-1 (No. 2) | triclinic | 3.18 | 0.0101 | -7.566 | 3.89 |
| P2/m (No. 10) | monoclinic | 3.06 | 0.0102 | -7.566 | 3.91 |
| C2/m (No. 12) | monoclinic | 3.11 | 0.0116 | -7.564 | 3.90 |
| C2/m (No. 12) | monoclinic | 3.10 | 0.0122 | -7.564 | 3.90 |
| R-3m (No. 166) | trigonal | 3.08 | 0.0128 | -7.563 | 3.89 |
| P-1 (No. 2) | triclinic | 3.24 | 0.0163 | -7.560 | 3.91 |
| P-1 (No. 2) | triclinic | 3.20 | 0.0165 | -7.559 | 3.91 |
| P-1 (No. 2) | triclinic | 3.40 | 0.0167 | -7.559 | 3.92 |
| P-1 (No. 2) | triclinic | 3.11 | 0.0167 | -7.559 | 3.92 |
| P-1 (No. 2) | triclinic | 1.23 | 0.0215 | -2.417 | — |
| C2/m (No. 12) | monoclinic | 1.18 | 0.0219 | -2.416 | — |
Applications
Where Li4AlCr3O8 is used.
Frequently Asked Questions
Common questions about Li4AlCr3O8, answered from cross-validated data.
What is Li4AlCr3O8?
Li4AlCr3O8 is a layered lithium transition-metal oxide that functions as a wide-band-gap insulating material with promising structural stability for electrochemical applications.
What is Li4AlCr3O8 used for?
What is the band gap of Li4AlCr3O8?
Is Li4AlCr3O8 a metal, semiconductor, or insulator?
Is Li4AlCr3O8 thermodynamically stable?
What is the crystal structure of Li4AlCr3O8?
What is the density of Li4AlCr3O8?
How many polymorphs of Li4AlCr3O8 are known?
What elements does Li4AlCr3O8 contain?
Where does the data for Li4AlCr3O8 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse family of layered lithium transition-metal oxides, Li4AlCr3O8 occupies a specialized niche compared to high-capacity workhorses like LiCoO2 or LiNiO2. While many of its siblings are optimized for rapid charge-discharge cycling, this compound's insulating nature and specific stoichiometry place it closer to structural analogs like LiAlO2, highlighting its potential role in solid-state electrolyte research or as a stable host material rather than a primary redox-active cathode.
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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