Sr3Fe2Cl2O5
Sr3Fe2Cl2O5 is a semiconducting oxychloride ferrite that serves as a metastable structural variant in the study of complex iron-based materials.
About Sr3Fe2Cl2O5
Sr3Fe2Cl2O5 is a complex oxychloride ferrite that exhibits semiconducting electronic behavior. As a metastable phase, it represents a specialized structural arrangement within the broader ferrite family, offering unique coordination environments for iron and strontium atoms. Its existence is documented across multiple structural databases, highlighting its significance in materials science research. This compound serves as a model for understanding how anionic substitution with chlorine influences the magnetic and electronic properties of iron-based oxide frameworks. It is primarily utilized in fundamental studies aimed at tailoring the functional properties of complex transition metal compounds for potential electronic or sensing applications.
Key Properties
Cross-validated computational properties for Sr3Fe2Cl2O5, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Sr3Fe2Cl2O5. 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 Sr3Fe2Cl2O5, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0000 | -2.373 | — |
| — | — | 0.61 | 0.0159 | -2.441 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0174 | -2.355 | — |
| I4/mmm (No. 139) | tetragonal | 0.98 | 0.0920 | -6.615 | 4.48 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 4.75 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 4.66 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 4.72 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 4.48 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 4.72 |
Applications
Where Sr3Fe2Cl2O5 is used.
Frequently Asked Questions
Common questions about Sr3Fe2Cl2O5, answered from cross-validated data.
What is Sr3Fe2Cl2O5?
Sr3Fe2Cl2O5 is a semiconducting oxychloride ferrite that serves as a metastable structural variant in the study of complex iron-based materials.
What is Sr3Fe2Cl2O5 used for?
What is the band gap of Sr3Fe2Cl2O5?
Is Sr3Fe2Cl2O5 a metal, semiconductor, or insulator?
Is Sr3Fe2Cl2O5 thermodynamically stable?
What is the crystal structure of Sr3Fe2Cl2O5?
How many polymorphs of Sr3Fe2Cl2O5 are known?
What elements does Sr3Fe2Cl2O5 contain?
Where does the data for Sr3Fe2Cl2O5 come from?
How It Compares
Within the spinel and hexagonal ferrites class.
Within the diverse class of ferrites, Sr3Fe2Cl2O5 occupies a distinct niche compared to more common spinel structures like MgFe2O4 or ZnFe2O4. While the spinel ferrites are typically characterized by their robust stability and well-defined cubic symmetry, Sr3Fe2Cl2O5 incorporates chlorine into its lattice, leading to a more complex, metastable architecture that deviates from the conventional oxide-only ferrite paradigm seen in materials like SrFeO3.
Related Compounds
Other Spinel and Hexagonal Ferrites in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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