CaFeO2
Calcium iron oxide is a complex inorganic material characterized by its unique layered crystal structure. It is primarily studied by researchers for its potential role in advanced electronic components and as a precursor for developing novel functional materials.
Key Properties
Cross-validated computational properties for CaFeO2, 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.
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.
Reported Structures
Lowest-energy structures reported for CaFeO2, 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. |
|---|---|---|---|---|---|
| Pmmn (No. 59) | orthorhombic | 2.08 | 0.0119 | -7.711 | 4.38 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0178 | -7.705 | 4.96 |
| P-1 (No. 2) | triclinic | 2.51 | 0.0319 | -7.455 | 4.54 |
| P-421m (No. 113) | tetragonal | 1.81 | 0.0379 | -7.449 | 3.97 |
| Cmcm (No. 63) | orthorhombic | 0.68 | 0.0417 | -7.681 | 4.78 |
| Fd-3m (No. 227) | cubic | 1.74 | 0.0443 | -7.678 | 4.35 |
| P3m1 (No. 156) | trigonal | 1.34 | 0.0528 | -7.670 | 4.22 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0542 | -7.668 | 4.29 |
| P-1 (No. 2) | triclinic | 1.48 | 0.0725 | -7.650 | 4.24 |
| Cm (No. 8) | monoclinic | 1.31 | 0.0741 | -7.648 | 4.22 |
| R3m (No. 160) | trigonal | 0.80 | 0.0822 | -7.640 | 4.21 |
| P4/mmm (No. 123) | tetragonal | 0.04 | 0.0914 | -7.395 | 4.10 |
Applications
Where CaFeO2 is used.
Frequently Asked Questions
Common questions about CaFeO2, answered from cross-validated data.
What is CaFeO2?
Calcium iron oxide is a complex inorganic material characterized by its unique layered crystal structure. It is primarily studied by researchers for its potential role in advanced electronic components and as a precursor for developing novel functional materials.
What is CaFeO2 used for?
What is the band gap of CaFeO2?
Is CaFeO2 a metal, semiconductor, or insulator?
Is CaFeO2 thermodynamically stable?
What is the crystal structure of CaFeO2?
What is the density of CaFeO2?
How many polymorphs of CaFeO2 are known?
What elements does CaFeO2 contain?
Where does the data for CaFeO2 come from?
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.
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