CaClF
CaClF is a stable, insulating ternary compound composed of calcium, chlorine, and fluorine.
About CaClF
CaClF is a distinct ternary inorganic compound characterized by its insulating electronic nature. As a thermodynamically stable material residing on the convex hull, it exhibits a robust structural framework that has been documented across multiple independent crystallographic databases.
Its significance lies in its well-defined composition and structural consistency, making it a reliable subject for fundamental materials science studies. Researchers utilize this compound to explore the interplay between alkaline earth metals and halides in complex lattice environments.
Key Properties
Cross-validated computational properties for CaClF, aggregated across 5 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 CaClF. 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 CaClF, 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 | 5.65 | 0.0000 | -3.388 | — |
| — | — | 5.79 | 0.0081 | -3.428 | — |
| — | — | 6.26 | 0.0346 | -3.401 | — |
| P4/nmm (No. 129) | tetragonal | 5.68 | 0.2140 | -5.223 | 3.05 |
| Pm (No. 6) | monoclinic | — | — | — | 1.95 |
| Pmm2 (No. 25) | orthorhombic | — | — | — | 2.47 |
| C2/m (No. 12) | monoclinic | — | — | — | 2.61 |
| C2/m (No. 12) | monoclinic | — | — | — | 2.08 |
| C2/m (No. 12) | monoclinic | — | — | — | 2.87 |
| Pmm2 (No. 25) | orthorhombic | — | — | — | 2.19 |
| Pm (No. 6) | monoclinic | — | — | — | 2.00 |
| Pmma (No. 51) | orthorhombic | — | — | — | 2.65 |
Applications
Where CaClF is used.
Frequently Asked Questions
Common questions about CaClF, answered from cross-validated data.
What is CaClF?
CaClF is a stable, insulating ternary compound composed of calcium, chlorine, and fluorine.
What is CaClF used for?
What is the band gap of CaClF?
Is CaClF a metal, semiconductor, or insulator?
Is CaClF thermodynamically stable?
What is the crystal structure of CaClF?
How many polymorphs of CaClF are known?
What elements does CaClF contain?
Where does the data for CaClF come from?
How It Compares
As a unique ternary halide, CaClF serves as a foundational example of structural stability within its specific chemical grouping, providing a baseline for understanding how calcium coordinates with mixed anionic species.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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