CaFeClO2
CaFeClO2 is a thermodynamically stable semiconducting compound characterized by a well-defined structural framework.
About CaFeClO2
CaFeClO2 is a thermodynamically stable inorganic compound that resides on the convex hull, indicating a robust structural configuration. As a semiconducting material, it offers distinct electronic properties that make it a subject of interest for researchers investigating complex oxide-halide systems.
With multiple reported structures documented across various databases, this compound represents a well-characterized entry in its chemical class. Its stability and semiconducting nature suggest potential utility in electronic and optoelectronic applications where specific band characteristics are required.
Key Properties
Cross-validated computational properties for CaFeClO2, 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 CaFeClO2. 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 CaFeClO2, 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. |
|---|---|---|---|---|---|
| — | — | 1.60 | 0.0000 | -2.324 | — |
| C2/m (No. 12) | monoclinic | 0.63 | 0.1225 | -6.695 | 3.21 |
| Cm (No. 8) | monoclinic | 0.00 | 0.2591 | -1.891 | — |
| P1 (No. 1) | triclinic | 0.65 | 0.4705 | -6.347 | 2.89 |
| Cm (No. 8) | monoclinic | 0.00 | 0.5281 | -6.290 | 3.12 |
| — | — | 0.54 | 0.5806 | -1.743 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 3.35 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.36 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.21 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.30 |
Applications
Where CaFeClO2 is used.
Frequently Asked Questions
Common questions about CaFeClO2, answered from cross-validated data.
What is CaFeClO2?
CaFeClO2 is a thermodynamically stable semiconducting compound characterized by a well-defined structural framework.
What is CaFeClO2 used for?
What is the band gap of CaFeClO2?
Is CaFeClO2 a metal, semiconductor, or insulator?
Is CaFeClO2 thermodynamically stable?
What is the crystal structure of CaFeClO2?
What is the density of CaFeClO2?
How many polymorphs of CaFeClO2 are known?
What elements does CaFeClO2 contain?
Where does the data for CaFeClO2 come from?
How It Compares
As a unique inorganic compound, CaFeClO2 occupies a specialized niche in materials science. Without direct siblings in this specific class, it serves as a foundational reference point for exploring the interplay between iron, calcium, and halide-oxygen coordination in semiconducting lattices.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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