LiAlCrO4
LiAlCrO4 is a metastable, semiconducting layered lithium transition-metal oxide used in fundamental materials science research.
About LiAlCrO4
LiAlCrO4 belongs to the class of layered lithium transition-metal oxides, a group of materials central to modern energy storage research. As a semiconducting oxide, it exhibits complex structural behavior that makes it a subject of interest for understanding ion transport and stability in battery-related frameworks.
Being a metastable compound, it represents a unique phase within the lithium-aluminum-chromium-oxygen system. Its existence is documented across multiple structural databases, highlighting its significance in experimental and computational studies aimed at exploring new cathode architectures.
Key Properties
Cross-validated computational properties for LiAlCrO4, 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.
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.
Reported Structures
Lowest-energy structures reported for LiAlCrO4, 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. |
|---|---|---|---|---|---|
| P212121 (No. 19) | orthorhombic | 1.43 | 0.0715 | -7.614 | 3.63 |
| Pnma (No. 62) | orthorhombic | 0.65 | 0.0774 | -7.608 | 3.64 |
| Pnma (No. 62) | — | — | — | — | — |
| P212121 (No. 19) | Orthorhombic | — | — | — | 3.63 |
| P212121 (No. 19) | Orthorhombic | — | — | — | 3.93 |
| P212121 (No. 19) | Orthorhombic | — | — | — | 3.77 |
Applications
Where LiAlCrO4 is used.
Frequently Asked Questions
Common questions about LiAlCrO4, answered from cross-validated data.
What is LiAlCrO4?
LiAlCrO4 is a metastable, semiconducting layered lithium transition-metal oxide used in fundamental materials science research.
What is LiAlCrO4 used for?
What is the band gap of LiAlCrO4?
Is LiAlCrO4 a metal, semiconductor, or insulator?
Is LiAlCrO4 thermodynamically stable?
What is the crystal structure of LiAlCrO4?
What is the density of LiAlCrO4?
How many polymorphs of LiAlCrO4 are known?
What elements does LiAlCrO4 contain?
Where does the data for LiAlCrO4 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Compared to highly stable and widely utilized industry standards like LiCoO2 and LiNiO2, LiAlCrO4 occupies a more niche, metastable position within the layered oxide family. While siblings like LiMn2O4 are extensively characterized for their robust electrochemical performance, LiAlCrO4 serves as a critical model for investigating how the inclusion of aluminum and chromium influences the electronic properties and structural integrity of the lithium-oxide lattice.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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