CaCr2F10
This compound is a complex inorganic fluoride containing calcium and chromium. It is primarily utilized in specialized materials research and solid-state chemistry studies.
CaCrF
Overview
Key Properties
Cross-validated computational properties for CaCr2F10, 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.
2.41 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.
0.010 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.
Near hull (likely stable)
4 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
7
5 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for CaCr2F10, 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 (No. 5) | monoclinic | 2.41 | 0.0103 | -6.129 | 2.90 |
| C2 (No. 5) | Monoclinic | — | — | — | 2.75 |
| C2 (No. 5) | Monoclinic | — | — | — | 2.94 |
| C2 (No. 5) | Monoclinic | — | — | — | 2.84 |
| C2 (No. 5) | — | — | — | — | — |
| — | — | — | — | — | 2.14 |
| C2 (No. 5) | — | — | — | — | — |
Uses
Applications
Where CaCr2F10 is used.
Solid-state chemistry researchMaterials science experimentation
Reference
Frequently Asked Questions
Common questions about CaCr2F10, answered from cross-validated data.
What is CaCr2F10?
This compound is a complex inorganic fluoride containing calcium and chromium. It is primarily utilized in specialized materials research and solid-state chemistry studies.
More questions
What is CaCr2F10 used for?
CaCr2F10 is used in solid-state chemistry research and materials science experimentation.
What is the band gap of CaCr2F10?
CaCr2F10 has a DFT-computed band gap of 2.41 eV across 7 reported structures.
Is CaCr2F10 a metal, semiconductor, or insulator?
With a band gap up to 2.41 eV it is a semiconductor.
Is CaCr2F10 thermodynamically stable?
CaCr2F10 has a lowest energy above hull of 0.010 eV/atom (near hull (likely stable)).
What is the crystal structure of CaCr2F10?
The lowest-energy reported polymorph of CaCr2F10 is monoclinic symmetry, space group C2 (No. 5).
What is the density of CaCr2F10?
The computed density of the ground-state structure of CaCr2F10 is 2.90 g/cm³.
How many polymorphs of CaCr2F10 are known?
7 structures of CaCr2F10 are reported across 5 databases, spanning 1 distinct space group.
What elements does CaCr2F10 contain?
CaCr2F10 contains Ca, Cr, and F (3 elements).
Where does the data for CaCr2F10 come from?
CaCr2F10 data is cross-referenced from materials_project, mpaloe, nomad, omat24, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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