CaFeF5
CaFeF5 is a stable, insulating fluoride compound characterized by a wide band gap and a well-documented structural profile.
About CaFeF5
CaFeF5 is a thermodynamically stable inorganic fluoride that functions as a wide-band-gap insulator. Its position on the convex hull suggests a robust structural integrity, making it a reliable candidate for fundamental studies in solid-state chemistry.
Given its status as a data-rich material with multiple reported structures, this compound serves as a valuable model for understanding the coordination chemistry of calcium and iron within a fluoride framework. It is primarily utilized in academic research to explore the electronic and magnetic behaviors of insulating transition metal fluorides.
Key Properties
Cross-validated computational properties for CaFeF5, 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 CaFeF5. 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 CaFeF5, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 2.83 | 0.0000 | -6.195 | 3.20 |
| C2/c (No. 15) | monoclinic | 0.82 | 0.0021 | -3.045 | — |
| C2/c (No. 15) | monoclinic | 3.60 | 0.0029 | -6.192 | 3.13 |
| — | — | 1.50 | 0.2469 | -2.934 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 3.21 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.16 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.05 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.20 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.11 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.15 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.01 |
Applications
Where CaFeF5 is used.
Frequently Asked Questions
Common questions about CaFeF5, answered from cross-validated data.
What is CaFeF5?
CaFeF5 is a stable, insulating fluoride compound characterized by a wide band gap and a well-documented structural profile.
What is CaFeF5 used for?
What is the band gap of CaFeF5?
Is CaFeF5 a metal, semiconductor, or insulator?
Is CaFeF5 thermodynamically stable?
What is the crystal structure of CaFeF5?
What is the density of CaFeF5?
How many polymorphs of CaFeF5 are known?
What elements does CaFeF5 contain?
Where does the data for CaFeF5 come from?
How It Compares
As a thermodynamically stable phase, CaFeF5 represents a well-defined structural archetype within the broader class of metal fluorides, serving as a benchmark for stability and electronic insulation in complex ionic lattices.
Data sources & attribution
- 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)
- 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)
- 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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