H12Li2Mn2O14
This compound is a hydrated lithium manganese oxide material often investigated for its electrochemical properties. It is primarily studied as a potential cathode material for advanced battery technologies due to the structural role of manganese and lithium ions.
Overview
Key Properties
Cross-validated computational properties for H12Li2Mn2O14, 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.
2.17 eV
Range across DFT structures
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.
0.072 eV/atom
Best (lowest) across sources
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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for H12Li2Mn2O14, 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. |
|---|---|---|---|---|---|
| P63mc (No. 186) | hexagonal | 2.17 | 0.0724 | -5.727 | 2.02 |
| P63mc (No. 186) | — | — | — | — | — |
| P63mc (No. 186) | — | — | — | — | — |
| P63mc (No. 186) | — | — | — | — | — |
| — | — | — | — | — | 1.58 |
Uses
Applications
Where H12Li2Mn2O14 is used.
Lithium-ion battery researchElectrochemical energy storage developmentMaterials science research
Reference
Frequently Asked Questions
Common questions about H12Li2Mn2O14, answered from cross-validated data.
What is H12Li2Mn2O14?
This compound is a hydrated lithium manganese oxide material often investigated for its electrochemical properties. It is primarily studied as a potential cathode material for advanced battery technologies due to the structural role of manganese and lithium ions.
What is H12Li2Mn2O14 used for?
H12Li2Mn2O14 is used in lithium-ion battery research, electrochemical energy storage development, and materials science research.
What is the band gap of H12Li2Mn2O14?
H12Li2Mn2O14 has a DFT-computed band gap of 2.17 eV across 5 reported structures.
Is H12Li2Mn2O14 a metal, semiconductor, or insulator?
With a band gap up to 2.17 eV it is a semiconductor.
Is H12Li2Mn2O14 thermodynamically stable?
H12Li2Mn2O14 has a lowest energy above hull of 0.072 eV/atom (metastable).
What is the crystal structure of H12Li2Mn2O14?
The lowest-energy reported polymorph of H12Li2Mn2O14 is hexagonal symmetry, space group P63mc (No. 186).
What is the density of H12Li2Mn2O14?
The computed density of the ground-state structure of H12Li2Mn2O14 is 2.02 g/cm³.
How many polymorphs of H12Li2Mn2O14 are known?
5 structures of H12Li2Mn2O14 are reported across 3 databases, spanning 1 distinct space group.
What elements does H12Li2Mn2O14 contain?
H12Li2Mn2O14 contains H, Li, Mn, and O (4 elements).
Where does the data for H12Li2Mn2O14 come from?
H12Li2Mn2O14 data is cross-referenced from materials_project, aflow, omat24.
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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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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