Na2CuF4
Na2CuF4 is a thermodynamically stable, semiconducting ternary fluoride compound characterized by its structural versatility.
About Na2CuF4
Na2CuF4 is a distinct ternary fluoride compound that occupies a stable position on the thermodynamic convex hull. Its electronic character is defined as semiconducting, marking it as a material of interest for fundamental studies in solid-state chemistry and electronic property tuning.
With multiple reported structures across various databases, this compound demonstrates significant structural diversity. Its stability and semiconducting nature make it a valuable subject for researchers investigating the interplay between transition metal coordination and alkali metal positioning in fluoride lattices.
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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Na2CuF4. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
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 | 0.90 | 0.0000 | -4.559 | 3.72 |
| P21/c (No. 14) | monoclinic | 0.83 | 0.0000 | -2.396 | — |
| — | — | 0.00 | 0.0301 | -2.444 | — |
| — | — | 0.00 | 0.0553 | -2.419 | — |
| — | — | 0.00 | 0.1492 | -2.325 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.2016 | -2.194 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.2253 | -4.334 | 3.38 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.59 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.59 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.61 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.43 |
Applications
Where Na2CuF4 is used.
Frequently Asked Questions
Common questions about Na2CuF4, answered from cross-validated data.
What is Na2CuF4?
Na2CuF4 is a thermodynamically stable, semiconducting ternary fluoride compound characterized by its structural versatility.
What is Na2CuF4 used for?
What is the band gap of Na2CuF4?
Is Na2CuF4 a metal, semiconductor, or insulator?
Is Na2CuF4 thermodynamically stable?
What is the crystal structure of Na2CuF4?
What is the density of Na2CuF4?
How many polymorphs of Na2CuF4 are known?
What elements does Na2CuF4 contain?
Where does the data for Na2CuF4 come from?
How It Compares
As a unique ternary fluoride, Na2CuF4 serves as a foundational example of stable copper-based ionic materials. Without direct structural siblings in this specific dataset, it acts as a primary reference point for understanding how copper-fluorine frameworks maintain thermodynamic stability within complex alkali-metal environments.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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