Ca4Fe9O17
This compound is a complex calcium iron oxide ceramic material. It is primarily studied for its structural and magnetic properties within the field of solid-state chemistry and materials science research.
Overview
Key Properties
Cross-validated computational properties for Ca4Fe9O17, 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.
0.16 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.
0.026 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.
Metastable
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
4 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Ca4Fe9O17, 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. |
|---|---|---|---|---|---|
| C2 (No. 5) | monoclinic | 0.16 | 0.0259 | -7.728 | 4.22 |
| C2 (No. 5) | — | — | — | — | — |
| C2 (No. 5) | Monoclinic | — | — | — | 4.22 |
| C2 (No. 5) | Monoclinic | — | — | — | 4.68 |
| C2 (No. 5) | Monoclinic | — | — | — | 4.48 |
| C2 (No. 5) | — | — | — | — | — |
Uses
Applications
Where Ca4Fe9O17 is used.
Materials science researchSolid-state chemistry studiesMagnetic property investigation
Reference
Frequently Asked Questions
Common questions about Ca4Fe9O17, answered from cross-validated data.
What is Ca4Fe9O17?
This compound is a complex calcium iron oxide ceramic material. It is primarily studied for its structural and magnetic properties within the field of solid-state chemistry and materials science research.
What is Ca4Fe9O17 used for?
Ca4Fe9O17 is used in materials science research, solid-state chemistry studies, and magnetic property investigation.
What is the band gap of Ca4Fe9O17?
Ca4Fe9O17 has a DFT-computed band gap of 0.16 eV across 6 reported structures.
Is Ca4Fe9O17 a metal, semiconductor, or insulator?
With a band gap up to 0.16 eV it is a semiconductor.
Is Ca4Fe9O17 thermodynamically stable?
Ca4Fe9O17 has a lowest energy above hull of 0.026 eV/atom (metastable).
What is the crystal structure of Ca4Fe9O17?
The lowest-energy reported polymorph of Ca4Fe9O17 is monoclinic symmetry, space group C2 (No. 5).
What is the density of Ca4Fe9O17?
The computed density of the ground-state structure of Ca4Fe9O17 is 4.22 g/cm³.
How many polymorphs of Ca4Fe9O17 are known?
6 structures of Ca4Fe9O17 are reported across 4 databases, spanning 1 distinct space group.
What elements does Ca4Fe9O17 contain?
Ca4Fe9O17 contains Ca, Fe, and O (3 elements).
Where does the data for Ca4Fe9O17 come from?
Ca4Fe9O17 data is cross-referenced from materials_project, jarvis, mpaloe, aflow.
Explore
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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