LiFePH2O5
This compound is a lithium iron phosphate-based material often investigated for its electrochemical properties. It is primarily studied as a potential cathode material for advanced energy storage systems due to its structural stability.
Overview
Key Properties
Cross-validated computational properties for LiFePH2O5, 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.
3.16–3.87 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.
0.028 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.
17
3 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiFePH2O5, 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. |
|---|---|---|---|---|---|
| Pca21 (No. 29) | orthorhombic | 3.51 | 0.0281 | -6.824 | 2.64 |
| Pna21 (No. 33) | orthorhombic | 3.55 | 0.0282 | -6.824 | 2.54 |
| Pna21 (No. 33) | orthorhombic | 3.51 | 0.0320 | -6.820 | 2.51 |
| Pca21 (No. 29) | orthorhombic | 3.68 | 0.0353 | -6.817 | 2.66 |
| P21 (No. 4) | monoclinic | 3.87 | 0.0409 | -6.812 | 2.58 |
| Pna21 (No. 33) | orthorhombic | 3.16 | 0.0692 | -6.783 | 2.51 |
| P21/c (No. 14) | monoclinic | 3.69 | 0.0758 | -6.777 | 2.76 |
| P21 (No. 4) | monoclinic | 3.58 | 0.0896 | -6.763 | 2.69 |
| Pmn21 (No. 31) | orthorhombic | 3.51 | 0.0985 | -6.754 | 2.77 |
| Pmn21 (No. 31) | — | — | — | — | — |
| P21 (No. 4) | Monoclinic | — | — | — | 2.72 |
| P21 (No. 4) | Monoclinic | — | — | — | 2.58 |
Uses
Applications
Where LiFePH2O5 is used.
Lithium-ion battery researchElectrochemical energy storage development
Reference
Frequently Asked Questions
Common questions about LiFePH2O5, answered from cross-validated data.
What is LiFePH2O5?
This compound is a lithium iron phosphate-based material often investigated for its electrochemical properties. It is primarily studied as a potential cathode material for advanced energy storage systems due to its structural stability.
More questions
What is LiFePH2O5 used for?
LiFePH2O5 is used in lithium-ion battery research and electrochemical energy storage development.
What is the band gap of LiFePH2O5?
LiFePH2O5 has a DFT-computed band gap of 3.16–3.87 eV across 17 reported structures.
Is LiFePH2O5 a metal, semiconductor, or insulator?
With a wide band gap up to 3.87 eV it is an insulator / wide-band-gap material.
Is LiFePH2O5 thermodynamically stable?
LiFePH2O5 has a lowest energy above hull of 0.028 eV/atom (metastable).
What is the crystal structure of LiFePH2O5?
The lowest-energy reported polymorph of LiFePH2O5 is orthorhombic symmetry, space group Pca21 (No. 29).
What is the density of LiFePH2O5?
The computed density of the ground-state structure of LiFePH2O5 is 2.64 g/cm³.
How many polymorphs of LiFePH2O5 are known?
17 structures of LiFePH2O5 are reported across 3 databases, spanning 6 distinct space groups.
What elements does LiFePH2O5 contain?
LiFePH2O5 contains Fe, H, Li, O, and P (5 elements).
Where does the data for LiFePH2O5 come from?
LiFePH2O5 data is cross-referenced from materials_project, jarvis, mpaloe.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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