Fe2O4
Fe2O4 has a DFT band gap of 1.15 eV across 55 reported structures in 24 space groups; its lowest-energy polymorph is tetragonal (P42/mnm (No. 136)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Fe2O4, 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.
1.15 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.
0.145 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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
55
4 databases, 24 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Fe2O4, 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. |
|---|---|---|---|---|---|
| P42/mnm (No. 136) | tetragonal | 0.00 | 0.1452 | -7.399 | 4.61 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.1672 | -7.377 | 4.23 |
| I4/m (No. 87) | tetragonal | 1.15 | 0.1798 | -7.365 | 3.79 |
| P2/m (No. 10) | monoclinic | 0.00 | 0.1802 | -7.364 | 3.77 |
| Pm (No. 6) | monoclinic | 0.00 | 0.1862 | -7.358 | 3.82 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.2045 | -7.340 | 4.36 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.2566 | -7.288 | 4.10 |
| Imma (No. 74) | orthorhombic | 0.00 | 0.2582 | -7.286 | 3.95 |
| Cm (No. 8) | monoclinic | 0.00 | 0.2709 | -7.274 | 3.90 |
| P1 (No. 1) | triclinic | 0.00 | 0.2713 | -7.273 | 3.91 |
| R-3m (No. 166) | trigonal | 0.00 | 0.2739 | -7.271 | 3.82 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.2746 | -7.270 | 3.90 |
Reference
Frequently Asked Questions
Common questions about Fe2O4, answered from cross-validated data.
What is the band gap of Fe2O4?
Fe2O4 has a DFT-computed band gap of 1.15 eV across 55 reported structures.
More questions
Is Fe2O4 a metal, semiconductor, or insulator?
With a band gap up to 1.15 eV it is a semiconductor.
Is Fe2O4 thermodynamically stable?
Fe2O4 has a lowest energy above hull of 0.145 eV/atom (above hull).
What is the crystal structure of Fe2O4?
The lowest-energy reported polymorph of Fe2O4 is tetragonal symmetry, space group P42/mnm (No. 136).
What is the density of Fe2O4?
The computed density of the ground-state structure of Fe2O4 is 4.61 g/cm³.
How many polymorphs of Fe2O4 are known?
55 structures of Fe2O4 are reported across 4 databases, spanning 24 distinct space groups.
What elements does Fe2O4 contain?
Fe2O4 contains Fe and O (2 elements).
Where does the data for Fe2O4 come from?
Fe2O4 data is cross-referenced from materials_project, cod.
Explore
Related Compounds
Other Conversion Oxide Anodes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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