ZnCrF6
This compound is a complex inorganic fluoride containing zinc and chromium. It is primarily studied in the field of solid-state chemistry for its unique magnetic and structural properties.
CrFZn
Overview
Key Properties
Cross-validated computational properties for ZnCrF6, 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.
1.67 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.
6
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for ZnCrF6, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 1.67 | 0.0000 | -5.443 | 4.10 |
| R-3 (No. 148) | Trigonal | — | — | — | 3.65 |
| R-3 (No. 148) | Trigonal | — | — | — | 3.95 |
| R-3 (No. 148) | Trigonal | — | — | — | 3.82 |
| R-3 (No. 148) | — | — | — | — | — |
| R-3 (No. 148) | — | — | — | — | — |
Uses
Applications
Where ZnCrF6 is used.
Fundamental materials science researchMagnetic property investigationsSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about ZnCrF6, answered from cross-validated data.
What is ZnCrF6?
This compound is a complex inorganic fluoride containing zinc and chromium. It is primarily studied in the field of solid-state chemistry for its unique magnetic and structural properties.
More questions
What is ZnCrF6 used for?
ZnCrF6 is used in fundamental materials science research, magnetic property investigations, and solid-state chemistry studies.
What is the band gap of ZnCrF6?
ZnCrF6 has a DFT-computed band gap of 1.67 eV across 6 reported structures.
Is ZnCrF6 a metal, semiconductor, or insulator?
With a band gap up to 1.67 eV it is a semiconductor.
Is ZnCrF6 thermodynamically stable?
Yes — ZnCrF6 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of ZnCrF6?
The lowest-energy reported polymorph of ZnCrF6 is trigonal symmetry, space group R-3 (No. 148).
What is the density of ZnCrF6?
The computed density of the ground-state structure of ZnCrF6 is 4.10 g/cm³.
How many polymorphs of ZnCrF6 are known?
6 structures of ZnCrF6 are reported across 3 databases, spanning 1 distinct space group.
What elements does ZnCrF6 contain?
ZnCrF6 contains Cr, F, and Zn (3 elements).
Where does the data for ZnCrF6 come from?
ZnCrF6 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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