Li2MnCrO4
Li2MnCrO4 is a metastable, semiconducting layered oxide containing lithium, manganese, chromium, and oxygen, primarily researched for its potential in battery technology.
About Li2MnCrO4
Li2MnCrO4 belongs to the class of layered lithium transition-metal oxides, characterized by its semiconducting electronic nature. As a metastable compound, it represents a complex structural arrangement that is frequently investigated for its unique electrochemical potential in energy storage systems.
This material is of significant interest in materials science due to its rich structural diversity, with numerous reported configurations across multiple databases. Its role as a transition-metal oxide makes it a subject of ongoing study for optimizing ion transport and structural stability in next-generation battery cathodes.
Key Properties
Cross-validated computational properties for Li2MnCrO4, 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 Li2MnCrO4. 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 Li2MnCrO4, 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 | 0.99 | 0.0121 | -7.575 | 4.09 |
| I-4m2 (No. 119) | tetragonal | 0.00 | 0.0131 | -2.122 | — |
| P2/m (No. 10) | monoclinic | 0.02 | 0.0205 | -2.115 | — |
| C2221 (No. 20) | orthorhombic | 1.33 | 0.0219 | -7.565 | 4.17 |
| P2/m (No. 10) | monoclinic | 0.85 | 0.0238 | -7.564 | 4.08 |
| P-1 (No. 2) | triclinic | 0.65 | 0.0239 | -7.563 | 4.07 |
| Cm (No. 8) | monoclinic | 0.00 | 0.0317 | -7.556 | 4.18 |
| I-4m2 (No. 119) | tetragonal | 0.00 | 0.0329 | -2.103 | — |
| C2/c (No. 15) | monoclinic | 0.12 | 0.0345 | -2.101 | — |
| I-4m2 (No. 119) | tetragonal | 0.00 | 0.0347 | -7.553 | 4.14 |
| C2/c (No. 15) | monoclinic | 0.13 | 0.0348 | -2.101 | — |
| P2/m (No. 10) | monoclinic | — | — | — | 4.41 |
Applications
Where Li2MnCrO4 is used.
Frequently Asked Questions
Common questions about Li2MnCrO4, answered from cross-validated data.
What is Li2MnCrO4?
Li2MnCrO4 is a metastable, semiconducting layered oxide containing lithium, manganese, chromium, and oxygen, primarily researched for its potential in battery technology.
What is Li2MnCrO4 used for?
What is the band gap of Li2MnCrO4?
Is Li2MnCrO4 a metal, semiconductor, or insulator?
Is Li2MnCrO4 thermodynamically stable?
What is the crystal structure of Li2MnCrO4?
What is the density of Li2MnCrO4?
How many polymorphs of Li2MnCrO4 are known?
What elements does Li2MnCrO4 contain?
Where does the data for Li2MnCrO4 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse family of layered lithium transition-metal oxides, Li2MnCrO4 occupies a distinct position compared to more conventional, highly stable cathode materials like LiCoO2 or LiNiO2. While siblings such as Li2MnO3 share similar lithium-rich characteristics, Li2MnCrO4 is defined by its metastable nature, which differentiates its synthesis pathways and structural evolution from the more widely commercialized manganese-based spinels like LiMn2O4.
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)
- 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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