ZrCuF6
This compound is a complex inorganic fluoride containing zirconium and copper. It is primarily studied in academic research for its structural properties and potential magnetic behavior within solid-state chemistry.
CuFZr
Overview
Key Properties
Cross-validated computational properties for ZrCuF6, 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.
0.11 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.
0.003 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)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
12
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for ZrCuF6, 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/m (No. 12) | monoclinic | 0.11 | 0.0035 | -6.192 | 3.33 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0109 | -6.185 | 3.46 |
| R-3 (No. 148) | trigonal | 0.00 | 0.0119 | -6.184 | 3.91 |
| P-1 (No. 2) | triclinic | 0.00 | 1.1560 | -5.040 | 3.44 |
| P-1 (No. 2) | triclinic | 0.00 | 2.5809 | -3.615 | 3.44 |
| R-3 (No. 148) | — | — | — | — | — |
| R-3 (No. 148) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.33 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.56 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.45 |
| Fm-3m (No. 225) | — | — | — | — | — |
| R-3 (No. 148) | — | — | — | — | — |
Uses
Applications
Where ZrCuF6 is used.
Solid-state chemistry researchMaterials science studiesMagnetic property investigation
Reference
Frequently Asked Questions
Common questions about ZrCuF6, answered from cross-validated data.
What is ZrCuF6?
This compound is a complex inorganic fluoride containing zirconium and copper. It is primarily studied in academic research for its structural properties and potential magnetic behavior within solid-state chemistry.
More questions
What is ZrCuF6 used for?
ZrCuF6 is used in solid-state chemistry research, materials science studies, and magnetic property investigation.
What is the band gap of ZrCuF6?
ZrCuF6 has a DFT-computed band gap of 0.11 eV across 12 reported structures.
Is ZrCuF6 a metal, semiconductor, or insulator?
With a band gap up to 0.11 eV it is a semiconductor.
Is ZrCuF6 thermodynamically stable?
ZrCuF6 has a lowest energy above hull of 0.003 eV/atom (near hull (likely stable)).
What is the crystal structure of ZrCuF6?
The lowest-energy reported polymorph of ZrCuF6 is monoclinic symmetry, space group C2/m (No. 12).
What is the density of ZrCuF6?
The computed density of the ground-state structure of ZrCuF6 is 3.33 g/cm³.
How many polymorphs of ZrCuF6 are known?
12 structures of ZrCuF6 are reported across 3 databases, spanning 4 distinct space groups.
What elements does ZrCuF6 contain?
ZrCuF6 contains Cu, F, and Zr (3 elements).
Where does the data for ZrCuF6 come from?
ZrCuF6 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.
Analyze ZrCuF6 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →