Li4MnCrO6
Li4MnCrO6 is a stable, semiconducting lithium transition-metal oxide used in the study of advanced battery materials.
About Li4MnCrO6
Li4MnCrO6 belongs to the class of layered lithium transition-metal oxides, a group of materials central to the development of high-performance electrochemical energy storage. As a semiconducting oxide, it exhibits electronic properties that are highly relevant for ion transport and charge storage mechanisms within battery electrodes.
This compound is notable for its thermodynamic stability, as it sits on the convex hull, indicating a robust structural configuration. Its presence in multiple databases highlights its significance as a subject of ongoing investigation for next-generation cathode chemistries.
Key Properties
Cross-validated computational properties for Li4MnCrO6, 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 Li4MnCrO6. 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 Li4MnCrO6, 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/c (No. 15) | monoclinic | 1.05 | 0.0000 | -6.922 | 3.65 |
| — | — | 1.02 | 0.0030 | -2.163 | — |
| P-1 (No. 2) | triclinic | 0.08 | 0.0369 | -2.191 | — |
| P1 (No. 1) | triclinic | 0.09 | 0.0370 | -2.191 | — |
| P1 (No. 1) | triclinic | 0.99 | 0.0377 | -6.884 | 3.63 |
| P1 (No. 1) | triclinic | 1.05 | 0.0379 | -6.884 | 3.65 |
| C2 (No. 5) | monoclinic | 1.13 | 0.0382 | -6.883 | 3.65 |
| C2 (No. 5) | monoclinic | 0.99 | 0.0382 | -6.883 | 3.66 |
| P1 (No. 1) | triclinic | 1.04 | 0.0388 | -6.883 | 3.65 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.65 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.93 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.81 |
Applications
Where Li4MnCrO6 is used.
Frequently Asked Questions
Common questions about Li4MnCrO6, answered from cross-validated data.
What is Li4MnCrO6?
Li4MnCrO6 is a stable, semiconducting lithium transition-metal oxide used in the study of advanced battery materials.
What is Li4MnCrO6 used for?
What is the band gap of Li4MnCrO6?
Is Li4MnCrO6 a metal, semiconductor, or insulator?
Is Li4MnCrO6 thermodynamically stable?
What is the crystal structure of Li4MnCrO6?
What is the density of Li4MnCrO6?
How many polymorphs of Li4MnCrO6 are known?
What elements does Li4MnCrO6 contain?
Where does the data for Li4MnCrO6 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Unlike the widely commercialized LiCoO2 or LiNiO2, which are primarily focused on high-energy density applications, Li4MnCrO6 offers a distinct structural framework within the layered oxide family. Its stability profile compares favorably to complex manganese-based siblings like Li2MnO3 and Li5Mn3O8, positioning it as a specialized candidate for researchers exploring alternative transition-metal compositions to optimize electrochemical performance.
Related Compounds
Other Layered Lithium Transition-Metal 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)
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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