Fe2O8P2
Fe2O8P2 has a DFT band gap of 0.37–2.81 eV across 38 reported structures in 21 space groups; its lowest-energy polymorph is triclinic (P-1 (No. 2)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Fe2O8P2, aggregated across 4 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.
0.37–2.81 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)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
38
4 databases, 21 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Fe2O8P2, 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 | 1.36 | 0.0000 | -7.964 | 3.22 |
| P21/c (No. 14) | monoclinic | 1.71 | 0.0087 | -7.956 | 3.03 |
| P3121 (No. 152) | trigonal | 2.70 | 0.0096 | -7.955 | 3.02 |
| I-4 (No. 82) | tetragonal | 2.49 | 0.0175 | -7.947 | 2.49 |
| Pc (No. 7) | monoclinic | 1.64 | 0.0179 | -7.947 | 2.72 |
| Pna21 (No. 33) | orthorhombic | 0.37 | 0.0198 | -7.945 | 2.65 |
| Pbca (No. 61) | orthorhombic | 2.70 | 0.0259 | -7.939 | 2.45 |
| Pca21 (No. 29) | orthorhombic | 2.76 | 0.0269 | -7.938 | 2.54 |
| P1 (No. 1) | triclinic | 2.75 | 0.0274 | -7.937 | 2.49 |
| Pca21 (No. 29) | orthorhombic | 2.79 | 0.0277 | -7.937 | 2.56 |
| Cc (No. 9) | monoclinic | 2.75 | 0.0277 | -7.937 | 2.54 |
| P21/c (No. 14) | monoclinic | 2.81 | 0.0282 | -7.936 | 2.45 |
Reference
Frequently Asked Questions
Common questions about Fe2O8P2, answered from cross-validated data.
What is the band gap of Fe2O8P2?
Fe2O8P2 has a DFT-computed band gap of 0.37–2.81 eV across 38 reported structures.
More questions
Is Fe2O8P2 a metal, semiconductor, or insulator?
With a band gap up to 2.81 eV it is a semiconductor.
Is Fe2O8P2 thermodynamically stable?
Yes — Fe2O8P2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Fe2O8P2?
The lowest-energy reported polymorph of Fe2O8P2 is triclinic symmetry, space group P-1 (No. 2).
What is the density of Fe2O8P2?
The computed density of the ground-state structure of Fe2O8P2 is 3.22 g/cm³.
How many polymorphs of Fe2O8P2 are known?
38 structures of Fe2O8P2 are reported across 4 databases, spanning 21 distinct space groups.
What elements does Fe2O8P2 contain?
Fe2O8P2 contains Fe, O, and P (3 elements).
Where does the data for Fe2O8P2 come from?
Fe2O8P2 data is cross-referenced from materials_project.
Explore
Related Compounds
Other Oxide Oxygen-Evolution Catalysts 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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