Li4Cr3NiO8
Li4Cr3NiO8 is a semiconducting layered lithium transition-metal oxide being studied for its potential role in advanced electrochemical energy storage systems.
About Li4Cr3NiO8
Li4Cr3NiO8 is a complex layered lithium transition-metal oxide that exhibits semiconducting electronic behavior. Its structural characteristics and favorable thermodynamic stability relative to the convex hull suggest it is a viable candidate for synthesis and experimental investigation.
As a member of the layered oxide family, this compound is of significant interest for researchers developing advanced materials for electrochemical energy storage. Its unique stoichiometry allows for the exploration of multi-metal cation interactions within the lattice, which is essential for optimizing ion transport and structural integrity in battery environments.
Key Properties
Cross-validated computational properties for Li4Cr3NiO8, 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 Li4Cr3NiO8. 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 Li4Cr3NiO8, 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 | 0.00 | 0.0133 | -2.087 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0138 | -2.086 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0163 | -2.084 | — |
| C2/m (No. 12) | monoclinic | 0.32 | 0.0170 | -7.308 | 4.20 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0173 | -2.083 | — |
| P2/m (No. 10) | monoclinic | 0.44 | 0.0173 | -7.308 | 4.27 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0179 | -7.307 | 4.23 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0185 | -7.307 | 4.22 |
| P-1 (No. 2) | triclinic | 0.31 | 0.0186 | -7.307 | 4.21 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0225 | -7.303 | 4.20 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0226 | -7.303 | 4.21 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0233 | -7.302 | 4.23 |
Applications
Where Li4Cr3NiO8 is used.
Frequently Asked Questions
Common questions about Li4Cr3NiO8, answered from cross-validated data.
What is Li4Cr3NiO8?
Li4Cr3NiO8 is a semiconducting layered lithium transition-metal oxide being studied for its potential role in advanced electrochemical energy storage systems.
What is Li4Cr3NiO8 used for?
What is the band gap of Li4Cr3NiO8?
Is Li4Cr3NiO8 a metal, semiconductor, or insulator?
Is Li4Cr3NiO8 thermodynamically stable?
What is the crystal structure of Li4Cr3NiO8?
How many polymorphs of Li4Cr3NiO8 are known?
What elements does Li4Cr3NiO8 contain?
Where does the data for Li4Cr3NiO8 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse family of layered lithium transition-metal oxides, Li4Cr3NiO8 occupies a distinct niche compared to well-established commercial standards like LiCoO2 or LiNiO2. While those materials are primarily utilized for their high capacity and stability, Li4Cr3NiO8 offers a different compositional balance, providing a platform to study how the inclusion of chromium alongside nickel influences the electronic properties and structural robustness of the oxide framework.
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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