Fe3O4
Magnetite · Ferrosoferric oxide, Black iron oxide
Fe3O4 is a naturally occurring, semiconducting iron oxide that is widely researched as a high-capacity conversion anode for advanced battery technologies.
About Magnetite
Fe3O4 is a semiconducting conversion oxide that plays a significant role in electrochemical energy storage research. As a near-hull stable material, it is readily synthesizable and serves as a foundational subject for understanding conversion-based charge storage mechanisms in battery anodes.
Its unique electronic properties and structural versatility make it a highly studied candidate for high-capacity power sources. By undergoing complex redox reactions during cycling, it offers a distinct alternative to traditional intercalation materials used in modern energy storage systems.
Key Properties
Cross-validated computational properties for Magnetite, 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 Fe3O4. 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 Fe3O4, 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. |
|---|---|---|---|---|---|
| Fd-3m (No. 227) | cubic | 0.00 | 0.0131 | -8.087 | 5.11 |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0147 | -8.085 | 4.90 |
| C2/c (No. 15) | monoclinic | 1.02 | 0.0217 | -8.078 | 4.90 |
| P1 (No. 1) | triclinic | 1.21 | 0.0265 | -8.074 | 4.88 |
| P2/m (No. 10) | monoclinic | 1.07 | 0.0378 | -8.062 | 4.81 |
| Pmc21 (No. 26) | orthorhombic | 0.91 | 0.0459 | -8.054 | 4.80 |
| P1 (No. 1) | triclinic | 0.74 | 0.0498 | -8.050 | 4.83 |
| P1 (No. 1) | triclinic | 0.64 | 0.0562 | -8.044 | 4.84 |
| Pbcm (No. 57) | orthorhombic | 0.92 | 0.0568 | -8.043 | 4.86 |
| C2 (No. 5) | monoclinic | 0.12 | 0.0592 | -8.041 | 4.87 |
| Pmma (No. 51) | orthorhombic | 0.24 | 0.0725 | -8.028 | 4.87 |
| Pmna (No. 53) | orthorhombic | 0.02 | 0.0728 | -8.027 | 4.92 |
Applications
Where Magnetite is used.
Frequently Asked Questions
Common questions about Magnetite, answered from cross-validated data.
What is Fe3O4?
Fe3O4 is a naturally occurring, semiconducting iron oxide that is widely researched as a high-capacity conversion anode for advanced battery technologies.
What is Fe3O4 used for?
What is the band gap of Fe3O4?
Is Fe3O4 a metal, semiconductor, or insulator?
Is Fe3O4 thermodynamically stable?
What is the crystal structure of Fe3O4?
What is the density of Fe3O4?
How many polymorphs of Fe3O4 are known?
What elements does Fe3O4 contain?
Where does the data for Fe3O4 come from?
How It Compares
Within the conversion oxide anodes class.
Within the class of conversion oxide anodes, Fe3O4 stands out for its extensive data richness, supported by a vast number of reported structures compared to siblings like CuO or CoO2. While many transition metal oxides in this group face challenges with volume expansion, Fe3O4 remains a primary benchmark for evaluating the structural evolution and electrochemical performance of iron-based conversion electrodes.
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).
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