CaCrF5
CaCrF5 is a stable, insulating fluoride compound used primarily in fundamental materials research.
About CaCrF5
CaCrF5 is a chemically distinct fluoride compound characterized by its insulating electronic nature. As a thermodynamically stable material located on the convex hull, it represents a robust structural configuration within its chemical system. Its stability makes it a subject of interest for researchers investigating the fundamental properties of complex metal fluorides. The material has been documented across multiple structural databases, reflecting a significant level of scientific interest in its crystalline arrangement. It is primarily utilized in academic and materials research settings to explore the behavior of wide-gap insulating systems and their potential for specialized electronic or optical applications.
Key Properties
Cross-validated computational properties for CaCrF5, 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 CaCrF5. 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 CaCrF5, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 3.23 | 0.0000 | -6.594 | 3.13 |
| — | — | 1.22 | 0.0000 | -3.482 | — |
| P21/c (No. 14) | monoclinic | 3.14 | 0.0010 | -6.593 | 3.20 |
| P-1 (No. 2) | triclinic | 1.02 | 0.0147 | -3.346 | — |
| C2/c (No. 15) | monoclinic | 0.00 | 0.2629 | -3.098 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 3.04 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.15 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.23 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.14 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.18 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.11 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.99 |
Applications
Where CaCrF5 is used.
Frequently Asked Questions
Common questions about CaCrF5, answered from cross-validated data.
What is CaCrF5?
CaCrF5 is a stable, insulating fluoride compound used primarily in fundamental materials research.
What is CaCrF5 used for?
What is the band gap of CaCrF5?
Is CaCrF5 a metal, semiconductor, or insulator?
Is CaCrF5 thermodynamically stable?
What is the crystal structure of CaCrF5?
What is the density of CaCrF5?
How many polymorphs of CaCrF5 are known?
What elements does CaCrF5 contain?
Where does the data for CaCrF5 come from?
How It Compares
As a thermodynamically stable fluoride, CaCrF5 serves as a foundational reference point for understanding the structural diversity and chemical behavior of complex calcium-chromium-fluorine systems.
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)
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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