Li2Mn3NbO8
This complex oxide is a lithium-containing ceramic material often investigated for its electrochemical properties. It is primarily studied as a potential cathode material for advanced energy storage devices.
Overview
Key Properties
Cross-validated computational properties for Li2Mn3NbO8, aggregated across 4 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.
0.67–1.31 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.
0.015 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.
Near hull (likely stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
18
4 databases, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li2Mn3NbO8, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 0.72 | 0.0154 | -8.145 | 4.30 |
| C2/m (No. 12) | monoclinic | 1.31 | 0.0358 | -8.124 | 4.11 |
| P-1 (No. 2) | triclinic | 1.27 | 0.0371 | -8.123 | 4.13 |
| P21/c (No. 14) | monoclinic | 1.28 | 0.0403 | -8.120 | 4.13 |
| Cm (No. 8) | monoclinic | 0.94 | 0.0477 | -8.112 | 4.13 |
| P4332 (No. 212) | cubic | 0.67 | 0.0644 | -8.096 | 4.12 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0768 | -8.083 | 4.14 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.40 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.24 |
| Cc (No. 9) | Monoclinic | — | — | — | 4.61 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.11 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.26 |
Uses
Applications
Where Li2Mn3NbO8 is used.
Lithium-ion battery researchElectrochemical energy storage development
Reference
Frequently Asked Questions
Common questions about Li2Mn3NbO8, answered from cross-validated data.
What is Li2Mn3NbO8?
This complex oxide is a lithium-containing ceramic material often investigated for its electrochemical properties. It is primarily studied as a potential cathode material for advanced energy storage devices.
What is Li2Mn3NbO8 used for?
Li2Mn3NbO8 is used in lithium-ion battery research and electrochemical energy storage development.
What is the band gap of Li2Mn3NbO8?
Li2Mn3NbO8 has a DFT-computed band gap of 0.67–1.31 eV across 18 reported structures.
Is Li2Mn3NbO8 a metal, semiconductor, or insulator?
With a band gap up to 1.31 eV it is a semiconductor.
Is Li2Mn3NbO8 thermodynamically stable?
Li2Mn3NbO8 has a lowest energy above hull of 0.015 eV/atom (near hull (likely stable)).
What is the crystal structure of Li2Mn3NbO8?
The lowest-energy reported polymorph of Li2Mn3NbO8 is monoclinic symmetry, space group Cc (No. 9).
What is the density of Li2Mn3NbO8?
The computed density of the ground-state structure of Li2Mn3NbO8 is 4.30 g/cm³.
How many polymorphs of Li2Mn3NbO8 are known?
18 structures of Li2Mn3NbO8 are reported across 4 databases, spanning 7 distinct space groups.
What elements does Li2Mn3NbO8 contain?
Li2Mn3NbO8 contains Li, Mn, Nb, and O (4 elements).
Where does the data for Li2Mn3NbO8 come from?
Li2Mn3NbO8 data is cross-referenced from materials_project, mpaloe, omat24, jarvis.
Explore
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).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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