Fe2CoO4
Fe2CoO4 has a DFT band gap of 0.14–1.55 eV across 13 reported structures in 6 space groups; its lowest-energy polymorph is cubic (Fd-3m (No. 227)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Fe2CoO4, aggregated across 3 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.
0.14–1.55 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.
0.010 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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
13
3 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Fe2CoO4, 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 | 1.55 | 0.0102 | -7.839 | 5.17 |
| Imma (No. 74) | orthorhombic | 1.23 | 0.0554 | -7.794 | 5.30 |
| C2 (No. 5) | monoclinic | 0.84 | 0.0723 | -7.777 | 5.15 |
| Cm (No. 8) | monoclinic | 0.61 | 0.0746 | -7.775 | 5.03 |
| Cm (No. 8) | monoclinic | 0.54 | 0.0802 | -7.769 | 5.02 |
| Imma (No. 74) | orthorhombic | 0.14 | 0.0950 | -7.754 | 5.20 |
| P3121 (No. 152) | trigonal | 0.66 | 0.1218 | -7.727 | 5.02 |
| I41/amd (No. 141) | tetragonal | 1.44 | 0.5001 | -7.349 | 5.30 |
| Fd-3m (No. 227) | Cubic | — | — | — | 5.17 |
| Fd-3m (No. 227) | Cubic | — | — | — | 6.42 |
| Fd-3m (No. 227) | Cubic | — | — | — | 5.85 |
| Fd-3m (No. 227) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Fe2CoO4, answered from cross-validated data.
What is the band gap of Fe2CoO4?
Fe2CoO4 has a DFT-computed band gap of 0.14–1.55 eV across 13 reported structures.
More questions
Is Fe2CoO4 a metal, semiconductor, or insulator?
With a band gap up to 1.55 eV it is a semiconductor.
Is Fe2CoO4 thermodynamically stable?
Fe2CoO4 has a lowest energy above hull of 0.010 eV/atom (near hull (likely stable)).
What is the crystal structure of Fe2CoO4?
The lowest-energy reported polymorph of Fe2CoO4 is cubic symmetry, space group Fd-3m (No. 227).
What is the density of Fe2CoO4?
The computed density of the ground-state structure of Fe2CoO4 is 5.17 g/cm³.
How many polymorphs of Fe2CoO4 are known?
13 structures of Fe2CoO4 are reported across 3 databases, spanning 6 distinct space groups.
What elements does Fe2CoO4 contain?
Fe2CoO4 contains Co, Fe, and O (3 elements).
Where does the data for Fe2CoO4 come from?
Fe2CoO4 data is cross-referenced from materials_project, mpaloe, jarvis.
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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).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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