LiFe2P2HO8
This compound is a complex phosphate material containing lithium and iron. It is primarily studied for its structural properties and potential utility in electrochemical energy storage systems.
Overview
Key Properties
Cross-validated computational properties for LiFe2P2HO8, 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.
3.26–3.80 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.
0.027 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, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiFe2P2HO8, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 3.80 | 0.0265 | -7.476 | 2.83 |
| P21 (No. 4) | monoclinic | 3.77 | 0.0354 | -7.468 | 3.15 |
| P2/c (No. 13) | monoclinic | 3.26 | 0.0650 | -7.438 | 3.21 |
| P-1 (No. 2) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 2.83 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.04 |
| P21 (No. 4) | Monoclinic | — | — | — | 3.15 |
| P21 (No. 4) | Monoclinic | — | — | — | 3.24 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.91 |
| P21 (No. 4) | Monoclinic | — | — | — | 3.38 |
Uses
Applications
Where LiFe2P2HO8 is used.
Battery researchMaterials science investigationElectrochemical studies
Reference
Frequently Asked Questions
Common questions about LiFe2P2HO8, answered from cross-validated data.
What is LiFe2P2HO8?
This compound is a complex phosphate material containing lithium and iron. It is primarily studied for its structural properties and potential utility in electrochemical energy storage systems.
More questions
What is LiFe2P2HO8 used for?
LiFe2P2HO8 is used in battery research, materials science investigation, and electrochemical studies.
What is the band gap of LiFe2P2HO8?
LiFe2P2HO8 has a DFT-computed band gap of 3.26–3.80 eV across 10 reported structures.
Is LiFe2P2HO8 a metal, semiconductor, or insulator?
With a wide band gap up to 3.80 eV it is an insulator / wide-band-gap material.
Is LiFe2P2HO8 thermodynamically stable?
LiFe2P2HO8 has a lowest energy above hull of 0.027 eV/atom (metastable).
What is the crystal structure of LiFe2P2HO8?
The lowest-energy reported polymorph of LiFe2P2HO8 is triclinic symmetry, space group P-1 (No. 2).
What is the density of LiFe2P2HO8?
The computed density of the ground-state structure of LiFe2P2HO8 is 2.83 g/cm³.
How many polymorphs of LiFe2P2HO8 are known?
10 structures of LiFe2P2HO8 are reported across 3 databases, spanning 3 distinct space groups.
What elements does LiFe2P2HO8 contain?
LiFe2P2HO8 contains Fe, H, Li, O, and P (5 elements).
Where does the data for LiFe2P2HO8 come from?
LiFe2P2HO8 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.
Analyze LiFe2P2HO8 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →