Na2CuF4
This compound is a complex fluoride salt containing sodium and copper. It is primarily studied in solid-state chemistry for its unique magnetic properties and structural characteristics related to the Jahn-Teller effect.
CuFNa
Overview
Key Properties
Cross-validated computational properties for Na2CuF4, 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.
0.91 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.
7
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Na2CuF4, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.91 | 0.0000 | -6.868 | 3.72 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.2253 | -6.642 | 3.38 |
| P21/c (No. 14) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.43 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.61 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.59 |
Uses
Applications
Where Na2CuF4 is used.
Solid-state physics researchMagnetic materials studyCrystallographic analysis
Reference
Frequently Asked Questions
Common questions about Na2CuF4, answered from cross-validated data.
What is Na2CuF4?
This compound is a complex fluoride salt containing sodium and copper. It is primarily studied in solid-state chemistry for its unique magnetic properties and structural characteristics related to the Jahn-Teller effect.
More questions
What is Na2CuF4 used for?
Na2CuF4 is used in solid-state physics research, magnetic materials study, and crystallographic analysis.
What is the band gap of Na2CuF4?
Na2CuF4 has a DFT-computed band gap of 0.91 eV across 7 reported structures.
Is Na2CuF4 a metal, semiconductor, or insulator?
With a band gap up to 0.91 eV it is a semiconductor.
Is Na2CuF4 thermodynamically stable?
Yes — Na2CuF4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Na2CuF4?
The lowest-energy reported polymorph of Na2CuF4 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of Na2CuF4?
The computed density of the ground-state structure of Na2CuF4 is 3.72 g/cm³.
How many polymorphs of Na2CuF4 are known?
7 structures of Na2CuF4 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Na2CuF4 contain?
Na2CuF4 contains Cu, F, and Na (3 elements).
Where does the data for Na2CuF4 come from?
Na2CuF4 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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