Na2CrF4
Na2CrF4 is a semiconducting sodium chromium fluoride that is considered a viable target for laboratory synthesis due to its favorable thermodynamic stability.
About Na2CrF4
Na2CrF4 is a complex fluoride compound featuring sodium and chromium. As a semiconducting material, it represents an interesting candidate for investigation within the broader landscape of transition metal fluorides, where electronic properties are often tuned by the coordination environment of the metal center. Its existence as a near-hull phase suggests that it is a viable target for experimental synthesis and characterization efforts. The material is currently documented through multiple structural configurations across various databases, highlighting its potential for diverse atomic arrangements. These structural variations are critical for understanding how the compound might behave in practical electronic or electrochemical applications where phase stability and charge transport are paramount.
Key Properties
Cross-validated computational properties for Na2CrF4, 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 Na2CrF4. 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 Na2CrF4, 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 | 1.11 | 0.0125 | -5.760 | 3.30 |
| — | — | 1.17 | 0.0783 | -2.783 | — |
| P21/c (No. 14) | monoclinic | 1.21 | 0.1117 | -2.684 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 3.19 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.23 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.24 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.05 |
Applications
Where Na2CrF4 is used.
Frequently Asked Questions
Common questions about Na2CrF4, answered from cross-validated data.
What is Na2CrF4?
Na2CrF4 is a semiconducting sodium chromium fluoride that is considered a viable target for laboratory synthesis due to its favorable thermodynamic stability.
What is Na2CrF4 used for?
What is the band gap of Na2CrF4?
Is Na2CrF4 a metal, semiconductor, or insulator?
Is Na2CrF4 thermodynamically stable?
What is the crystal structure of Na2CrF4?
What is the density of Na2CrF4?
How many polymorphs of Na2CrF4 are known?
What elements does Na2CrF4 contain?
Where does the data for Na2CrF4 come from?
How It Compares
As a unique fluoride phase, Na2CrF4 occupies a specialized niche in materials science. While it currently stands as an individual entry without direct structural siblings in this dataset, it serves as a representative example of the complex interplay between alkali metals and transition metal fluorides in forming stable, semiconducting architectures.
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)
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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