Fe8Li8O32P8
Fe8Li8O32P8 has a DFT band gap of 2.60–3.92 eV across 71 reported structures in 26 space groups; its lowest-energy polymorph is orthorhombic (Pnma (No. 62)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Fe8Li8O32P8, 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.
2.60–3.92 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.
71
2 databases, 26 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Fe8Li8O32P8, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 3.92 | 0.0000 | -7.564 | 3.68 |
| Pc (No. 7) | monoclinic | 3.59 | 0.0082 | -7.555 | 2.84 |
| Pna21 (No. 33) | orthorhombic | 3.59 | 0.0105 | -7.553 | 2.91 |
| R3 (No. 146) | trigonal | 3.48 | 0.0107 | -7.553 | 2.98 |
| Pca21 (No. 29) | orthorhombic | 3.71 | 0.0114 | -7.552 | 2.93 |
| P21/c (No. 14) | monoclinic | 3.55 | 0.0117 | -7.552 | 2.90 |
| Pca21 (No. 29) | orthorhombic | 3.73 | 0.0139 | -7.550 | 2.92 |
| Cc (No. 9) | monoclinic | 3.61 | 0.0149 | -7.549 | 2.92 |
| Cmcm (No. 63) | orthorhombic | 3.57 | 0.0159 | -7.548 | 3.57 |
| Pna21 (No. 33) | orthorhombic | 3.73 | 0.0159 | -7.548 | 2.88 |
| Pna21 (No. 33) | orthorhombic | 3.77 | 0.0164 | -7.547 | 3.56 |
| I-4 (No. 82) | tetragonal | 3.57 | 0.0237 | -7.540 | 2.93 |
Reference
Frequently Asked Questions
Common questions about Fe8Li8O32P8, answered from cross-validated data.
What is the band gap of Fe8Li8O32P8?
Fe8Li8O32P8 has a DFT-computed band gap of 2.60–3.92 eV across 71 reported structures.
More questions
Is Fe8Li8O32P8 a metal, semiconductor, or insulator?
With a wide band gap up to 3.92 eV it is an insulator / wide-band-gap material.
Is Fe8Li8O32P8 thermodynamically stable?
Yes — Fe8Li8O32P8 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Fe8Li8O32P8?
The lowest-energy reported polymorph of Fe8Li8O32P8 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of Fe8Li8O32P8?
The computed density of the ground-state structure of Fe8Li8O32P8 is 3.68 g/cm³.
How many polymorphs of Fe8Li8O32P8 are known?
71 structures of Fe8Li8O32P8 are reported across 2 databases, spanning 26 distinct space groups.
What elements does Fe8Li8O32P8 contain?
Fe8Li8O32P8 contains Fe, Li, O, and P (4 elements).
Where does the data for Fe8Li8O32P8 come from?
Fe8Li8O32P8 data is cross-referenced from materials_project.
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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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