CaCrF5
Calcium chromium fluoride is an inorganic compound that functions as a fluoride-based material. It is primarily utilized in solid-state chemistry research and the study of magnetic properties in transition metal fluoride systems.
CaCrF
Overview
Key Properties
Cross-validated computational properties for CaCrF5, 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.
3.14–3.23 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
10
3 databases, 3 space groups
Crystallography
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 |
| P21/c (No. 14) | monoclinic | 3.14 | 0.0010 | -6.593 | 3.20 |
| P-1 (No. 2) | — | — | — | — | — |
| C2/c (No. 15) | — | — | — | — | — |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.04 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.23 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.15 |
| C2/c (No. 15) | Monoclinic | — | — | — | 2.99 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.18 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.11 |
Uses
Applications
Where CaCrF5 is used.
Solid-state chemistry researchMagnetic materials study
Reference
Frequently Asked Questions
Common questions about CaCrF5, answered from cross-validated data.
What is CaCrF5?
Calcium chromium fluoride is an inorganic compound that functions as a fluoride-based material. It is primarily utilized in solid-state chemistry research and the study of magnetic properties in transition metal fluoride systems.
More questions
What is CaCrF5 used for?
CaCrF5 is used in solid-state chemistry research and magnetic materials study.
What is the band gap of CaCrF5?
CaCrF5 has a DFT-computed band gap of 3.14–3.23 eV across 10 reported structures.
Is CaCrF5 a metal, semiconductor, or insulator?
With a wide band gap up to 3.23 eV it is an insulator / wide-band-gap material.
Is CaCrF5 thermodynamically stable?
Yes — CaCrF5 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of CaCrF5?
The lowest-energy reported polymorph of CaCrF5 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of CaCrF5?
The computed density of the ground-state structure of CaCrF5 is 3.13 g/cm³.
How many polymorphs of CaCrF5 are known?
10 structures of CaCrF5 are reported across 3 databases, spanning 3 distinct space groups.
What elements does CaCrF5 contain?
CaCrF5 contains Ca, Cr, and F (3 elements).
Where does the data for CaCrF5 come from?
CaCrF5 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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