Ca2FeClO3
Ca2FeClO3 is a metastable, semiconducting quaternary compound composed of calcium, iron, chlorine, and oxygen.
About Ca2FeClO3
Ca2FeClO3 is a complex quaternary inorganic compound composed of calcium, iron, chlorine, and oxygen. As a semiconducting material, it represents a specialized chemical system that bridges traditional oxide and halide chemistry, offering a distinct electronic profile for researchers exploring new functional materials.
This material is classified as metastable, indicating that its synthesis requires precise control over processing conditions. Its existence within multiple structural databases highlights its significance as a subject of ongoing investigation in solid-state chemistry and materials science.
Key Properties
Cross-validated computational properties for Ca2FeClO3, 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 Ca2FeClO3. 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 Ca2FeClO3, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0088 | -2.463 | — |
| — | — | 0.64 | 0.0260 | -2.547 | — |
| — | — | 0.53 | 0.0261 | -2.547 | — |
| P4/nmm (No. 129) | tetragonal | 0.58 | 0.1280 | -6.692 | 3.50 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 3.61 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 3.64 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 3.50 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 3.69 |
Applications
Where Ca2FeClO3 is used.
Frequently Asked Questions
Common questions about Ca2FeClO3, answered from cross-validated data.
What is Ca2FeClO3?
Ca2FeClO3 is a metastable, semiconducting quaternary compound composed of calcium, iron, chlorine, and oxygen.
What is Ca2FeClO3 used for?
What is the band gap of Ca2FeClO3?
Is Ca2FeClO3 a metal, semiconductor, or insulator?
Is Ca2FeClO3 thermodynamically stable?
What is the crystal structure of Ca2FeClO3?
How many polymorphs of Ca2FeClO3 are known?
What elements does Ca2FeClO3 contain?
Where does the data for Ca2FeClO3 come from?
How It Compares
As a unique quaternary phase, Ca2FeClO3 serves as an important reference point for understanding the interplay between divalent cations and mixed-anion environments. Without direct structural analogues in its immediate class, it stands as a singular example of how iron-based systems can accommodate chlorine within an oxygen-rich lattice to achieve semiconducting behavior.
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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