Fe2O3
Hematite · alpha-Fe2O3, red iron oxide
Fe2O3 is a naturally occurring, stable semiconducting iron oxide widely researched as a high-capacity anode material for advanced battery technologies.
About Hematite
Fe2O3 is a thermodynamically stable semiconducting oxide that serves as a prominent member of the conversion oxide anode class. Its robust structural integrity and ability to facilitate multi-electron redox reactions make it a subject of extensive investigation for energy storage applications. Due to its abundance and environmental compatibility, it remains a primary candidate for replacing traditional anode materials in high-capacity battery systems. The material is characterized by a high degree of structural diversity, supported by a vast body of experimental and computational data across multiple databases.
Key Properties
Cross-validated computational properties for Hematite, aggregated across 5 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Fe2O3. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Fe2O3, 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. |
|---|---|---|---|---|---|
| R-3c (No. 167) | trigonal | 0.00 | 0.0000 | -8.064 | 5.14 |
| Ia-3 (No. 206) | cubic | 1.39 | 0.0713 | -7.993 | 4.86 |
| C2 (No. 5) | monoclinic | 1.35 | 0.0772 | -7.987 | 5.19 |
| I212121 (No. 24) | orthorhombic | 1.31 | 0.0847 | -7.979 | 4.94 |
| Pbca (No. 61) | orthorhombic | 1.57 | 0.1129 | -7.951 | 5.05 |
| Pna21 (No. 33) | orthorhombic | 1.49 | 0.1158 | -7.948 | 4.73 |
| P41212 (No. 92) | tetragonal | 1.57 | 0.1194 | -7.945 | 4.56 |
| P1 (No. 1) | triclinic | 0.00 | 0.1230 | -7.941 | 5.14 |
| Pbcn (No. 60) | orthorhombic | 1.31 | 0.1307 | -7.933 | 5.12 |
| Pna21 (No. 33) | orthorhombic | 1.51 | 0.1339 | -7.930 | 5.19 |
| Cm (No. 8) | monoclinic | 0.82 | 0.1599 | -7.904 | 4.66 |
| C2/c (No. 15) | monoclinic | 1.69 | 0.1681 | -7.896 | 3.58 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Fe2O3.
Applications
Where Hematite is used.
Frequently Asked Questions
Common questions about Hematite, answered from cross-validated data.
What is Fe2O3?
Fe2O3 is a naturally occurring, stable semiconducting iron oxide widely researched as a high-capacity anode material for advanced battery technologies.
What is Fe2O3 used for?
What is the band gap of Fe2O3?
Is Fe2O3 a metal, semiconductor, or insulator?
Is Fe2O3 thermodynamically stable?
What is the crystal structure of Fe2O3?
What is the density of Fe2O3?
How many polymorphs of Fe2O3 are known?
How is Fe2O3 synthesized?
What elements does Fe2O3 contain?
Where does the data for Fe2O3 come from?
How It Compares
Within the conversion oxide anodes class.
Within the family of conversion oxide anodes, Fe2O3 is distinguished by its exceptional thermodynamic stability compared to more reactive counterparts like CuO or CoO. While many transition metal oxides in this class suffer from significant volume expansion during cycling, Fe2O3 provides a more stable framework for lithium storage, positioning it as a more reliable, albeit sometimes less conductive, alternative to the highly active MnO2 or Co3O4.
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).
Analyze Fe2O3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →