NaCu3F7
This inorganic compound is a complex fluoride containing sodium and copper. It is primarily studied in the field of solid-state chemistry for its unique magnetic properties and structural characteristics.
CuFNa
Overview
Key Properties
Cross-validated computational properties for NaCu3F7, 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.
0.005 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.
5
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for NaCu3F7, 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 | 0.11 | 0.0052 | -7.308 | 4.46 |
| C2/c (No. 15) | — | — | — | — | — |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.35 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.18 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.39 |
Uses
Applications
Where NaCu3F7 is used.
Solid-state physics researchMagnetic materials developmentCrystallographic studies
Reference
Frequently Asked Questions
Common questions about NaCu3F7, answered from cross-validated data.
What is NaCu3F7?
This inorganic compound is a complex fluoride containing sodium and copper. It is primarily studied in the field of solid-state chemistry for its unique magnetic properties and structural characteristics.
More questions
What is NaCu3F7 used for?
NaCu3F7 is used in solid-state physics research, magnetic materials development, and crystallographic studies.
What is the band gap of NaCu3F7?
NaCu3F7 has a DFT-computed band gap of 0.11 eV across 5 reported structures.
Is NaCu3F7 a metal, semiconductor, or insulator?
With a band gap up to 0.11 eV it is a semiconductor.
Is NaCu3F7 thermodynamically stable?
NaCu3F7 has a lowest energy above hull of 0.005 eV/atom (near hull (likely stable)).
What is the crystal structure of NaCu3F7?
The lowest-energy reported polymorph of NaCu3F7 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of NaCu3F7?
The computed density of the ground-state structure of NaCu3F7 is 4.46 g/cm³.
How many polymorphs of NaCu3F7 are known?
5 structures of NaCu3F7 are reported across 3 databases, spanning 1 distinct space group.
What elements does NaCu3F7 contain?
NaCu3F7 contains Cu, F, and Na (3 elements).
Where does the data for NaCu3F7 come from?
NaCu3F7 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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