ZnCrF5
This inorganic compound is a complex metal fluoride containing zinc and chromium. It is primarily studied in the field of solid-state chemistry for its unique structural properties and magnetic behavior.
CrFZn
Overview
Key Properties
Cross-validated computational properties for ZnCrF5, 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.
3.08–3.24 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.
0.043 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
9
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for ZnCrF5, 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 | 3.08 | 0.0427 | -5.735 | 3.85 |
| P21/c (No. 14) | monoclinic | 3.24 | 0.0482 | -5.730 | 3.92 |
| C2/c (No. 15) | — | — | — | — | — |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.85 |
| P21/c (No. 14) | Monoclinic | — | — | — | 4.25 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.92 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.06 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.18 |
| P21/c (No. 14) | Monoclinic | — | — | — | 4.13 |
Uses
Applications
Where ZnCrF5 is used.
Materials science researchSolid-state physics studiesMagnetic material development
Reference
Frequently Asked Questions
Common questions about ZnCrF5, answered from cross-validated data.
What is ZnCrF5?
This inorganic compound is a complex metal fluoride containing zinc and chromium. It is primarily studied in the field of solid-state chemistry for its unique structural properties and magnetic behavior.
More questions
What is ZnCrF5 used for?
ZnCrF5 is used in materials science research, solid-state physics studies, and magnetic material development.
What is the band gap of ZnCrF5?
ZnCrF5 has a DFT-computed band gap of 3.08–3.24 eV across 9 reported structures.
Is ZnCrF5 a metal, semiconductor, or insulator?
With a wide band gap up to 3.24 eV it is an insulator / wide-band-gap material.
Is ZnCrF5 thermodynamically stable?
ZnCrF5 has a lowest energy above hull of 0.043 eV/atom (metastable).
What is the crystal structure of ZnCrF5?
The lowest-energy reported polymorph of ZnCrF5 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of ZnCrF5?
The computed density of the ground-state structure of ZnCrF5 is 3.85 g/cm³.
How many polymorphs of ZnCrF5 are known?
9 structures of ZnCrF5 are reported across 3 databases, spanning 2 distinct space groups.
What elements does ZnCrF5 contain?
ZnCrF5 contains Cr, F, and Zn (3 elements).
Where does the data for ZnCrF5 come from?
ZnCrF5 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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