Fe2Li2O14P4
Fe2Li2O14P4 has a DFT band gap of 0.04–2.75 eV across 45 reported structures in 9 space groups; its lowest-energy polymorph is monoclinic (P21 (No. 4)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Fe2Li2O14P4, aggregated across 2 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.
0.04–2.75 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.
0.000 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.
On hull (stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
45
2 databases, 9 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Fe2Li2O14P4, 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 | 1.74 | 0.0000 | -7.603 | 3.07 |
| P21/c (No. 14) | monoclinic | 2.61 | 0.0138 | -7.589 | 2.93 |
| C2 (No. 5) | monoclinic | 2.53 | 0.0172 | -7.585 | 3.26 |
| C2/c (No. 15) | monoclinic | 2.56 | 0.0187 | -7.584 | 3.19 |
| C2 (No. 5) | monoclinic | 2.50 | 0.0213 | -7.581 | 3.19 |
| P-1 (No. 2) | triclinic | 2.38 | 0.0215 | -7.581 | 3.03 |
| P21/c (No. 14) | monoclinic | 2.69 | 0.0278 | -7.575 | 3.06 |
| P21/c (No. 14) | monoclinic | 2.57 | 0.0328 | -7.570 | 3.02 |
| P1 (No. 1) | triclinic | 2.60 | 0.0348 | -7.568 | 2.95 |
| P21/c (No. 14) | monoclinic | 2.58 | 0.0360 | -7.567 | 3.13 |
| P21/m (No. 11) | monoclinic | 2.29 | 0.0364 | -7.566 | 3.13 |
| P1 (No. 1) | triclinic | 2.26 | 0.0375 | -7.565 | 2.85 |
Reference
Frequently Asked Questions
Common questions about Fe2Li2O14P4, answered from cross-validated data.
What is the band gap of Fe2Li2O14P4?
Fe2Li2O14P4 has a DFT-computed band gap of 0.04–2.75 eV across 45 reported structures.
More questions
Is Fe2Li2O14P4 a metal, semiconductor, or insulator?
With a band gap up to 2.75 eV it is a semiconductor.
Is Fe2Li2O14P4 thermodynamically stable?
Yes — Fe2Li2O14P4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Fe2Li2O14P4?
The lowest-energy reported polymorph of Fe2Li2O14P4 is monoclinic symmetry, space group P21 (No. 4).
What is the density of Fe2Li2O14P4?
The computed density of the ground-state structure of Fe2Li2O14P4 is 3.07 g/cm³.
How many polymorphs of Fe2Li2O14P4 are known?
45 structures of Fe2Li2O14P4 are reported across 2 databases, spanning 9 distinct space groups.
What elements does Fe2Li2O14P4 contain?
Fe2Li2O14P4 contains Fe, Li, O, and P (4 elements).
Where does the data for Fe2Li2O14P4 come from?
Fe2Li2O14P4 data is cross-referenced from materials_project.
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).
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