LiMn2P2HO8
This compound is a complex phosphate material containing lithium and manganese. It is primarily investigated for its potential role as a cathode material in advanced energy storage systems.
Overview
Key Properties
Cross-validated computational properties for LiMn2P2HO8, 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.
3.62–3.80 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.
0.037 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.
10
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiMn2P2HO8, 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. |
|---|---|---|---|---|---|
| P21 (No. 4) | monoclinic | 3.62 | 0.0370 | -7.722 | 3.08 |
| P-1 (No. 2) | triclinic | 3.80 | 0.0374 | -7.721 | 2.72 |
| P21 (No. 4) | Monoclinic | — | — | — | 3.08 |
| P21 (No. 4) | Monoclinic | — | — | — | 3.29 |
| P21 (No. 4) | Monoclinic | — | — | — | 3.15 |
| P-1 (No. 2) | — | — | — | — | — |
| P21 (No. 4) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 2.72 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.90 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.78 |
Uses
Applications
Where LiMn2P2HO8 is used.
Battery researchElectrochemical energy storage
Reference
Frequently Asked Questions
Common questions about LiMn2P2HO8, answered from cross-validated data.
What is LiMn2P2HO8?
This compound is a complex phosphate material containing lithium and manganese. It is primarily investigated for its potential role as a cathode material in advanced energy storage systems.
More questions
What is LiMn2P2HO8 used for?
LiMn2P2HO8 is used in battery research and electrochemical energy storage.
What is the band gap of LiMn2P2HO8?
LiMn2P2HO8 has a DFT-computed band gap of 3.62–3.80 eV across 10 reported structures.
Is LiMn2P2HO8 a metal, semiconductor, or insulator?
With a wide band gap up to 3.80 eV it is an insulator / wide-band-gap material.
Is LiMn2P2HO8 thermodynamically stable?
LiMn2P2HO8 has a lowest energy above hull of 0.037 eV/atom (metastable).
What is the crystal structure of LiMn2P2HO8?
The lowest-energy reported polymorph of LiMn2P2HO8 is monoclinic symmetry, space group P21 (No. 4).
What is the density of LiMn2P2HO8?
The computed density of the ground-state structure of LiMn2P2HO8 is 3.08 g/cm³.
How many polymorphs of LiMn2P2HO8 are known?
10 structures of LiMn2P2HO8 are reported across 3 databases, spanning 2 distinct space groups.
What elements does LiMn2P2HO8 contain?
LiMn2P2HO8 contains H, Li, Mn, O, and P (5 elements).
Where does the data for LiMn2P2HO8 come from?
LiMn2P2HO8 data is cross-referenced from materials_project, mpaloe, jarvis.
Explore
Related Compounds
Other Olivine Phosphate Cathodes 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.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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