LiCr3O8
LiCr3O8 is a thermodynamically stable, semiconducting lithium-chromium oxide used in materials research for its complex structural properties.
About LiCr3O8
LiCr3O8 is a thermodynamically stable lithium oxide that exhibits semiconducting electronic behavior. As a member of the complex lithium-chromium-oxygen system, it represents a structurally distinct phase that sits reliably on the convex hull of stability, indicating a robust atomic arrangement.
This compound is of significant interest in materials research due to its structural complexity, with numerous reported configurations across major databases. Its electronic properties and stable framework make it a subject of study for potential applications in electrochemical systems and solid-state ionics.
Key Properties
Cross-validated computational properties for LiCr3O8, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of LiCr3O8. 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 LiCr3O8, 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. |
|---|---|---|---|---|---|
| Pnnm (No. 58) | orthorhombic | 1.86 | 0.0000 | -7.779 | 3.50 |
| Pnnm (No. 58) | orthorhombic | 0.45 | 0.0000 | -2.037 | — |
| C2/m (No. 12) | monoclinic | 0.66 | 0.0018 | -7.777 | 3.48 |
| C2/m (No. 12) | monoclinic | 0.40 | 0.0160 | -2.021 | — |
| C2/m (No. 12) | monoclinic | 0.38 | 0.0160 | -2.021 | — |
| — | — | 1.81 | 0.0179 | -1.899 | — |
| Pnma (No. 62) | orthorhombic | 1.67 | 0.0440 | -7.735 | 2.90 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.19 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.48 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.29 |
| Pnnm (No. 58) | orthorhombic | — | — | — | 3.52 |
| Pnnm (No. 58) | orthorhombic | — | — | — | 3.22 |
Applications
Where LiCr3O8 is used.
Frequently Asked Questions
Common questions about LiCr3O8, answered from cross-validated data.
What is LiCr3O8?
LiCr3O8 is a thermodynamically stable, semiconducting lithium-chromium oxide used in materials research for its complex structural properties.
What is LiCr3O8 used for?
What is the band gap of LiCr3O8?
Is LiCr3O8 a metal, semiconductor, or insulator?
Is LiCr3O8 thermodynamically stable?
What is the crystal structure of LiCr3O8?
What is the density of LiCr3O8?
How many polymorphs of LiCr3O8 are known?
What elements does LiCr3O8 contain?
Where does the data for LiCr3O8 come from?
How It Compares
Within the lithium oxides class.
Within the diverse class of lithium oxides, LiCr3O8 occupies a unique niche compared to more widely commercialized cathode materials like LiCoO2 or LiMn2O4. While those siblings are primarily optimized for high-capacity battery cycling, LiCr3O8 offers a different structural motif and electronic profile, distinguishing it from the layered or spinel architectures found in LiNiO2 or Li2MnO3.
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (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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