Na3CrF6
Na3CrF6 is a thermodynamically stable, insulating fluoride compound that is frequently studied for its varied structural configurations.
About Na3CrF6
Na3CrF6 is a complex fluoride compound that exists as a thermodynamically stable phase on the convex hull. Its electronic character is defined as a wide-band-gap insulator, making it an interesting subject for fundamental materials science research regarding ionic bonding and crystal lattice stability.
Due to its structural diversity, this compound has been documented across multiple databases with various reported configurations. Researchers study this material to better understand the coordination chemistry of chromium within fluoride environments and its potential behavior in specialized solid-state applications.
Key Properties
Cross-validated computational properties for Na3CrF6, 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 Na3CrF6. 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 Na3CrF6, 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 | 3.80 | 0.0000 | -5.578 | 3.26 |
| — | — | 2.37 | 0.0000 | -3.005 | — |
| P21/c (No. 14) | monoclinic | 2.27 | 0.0000 | -2.935 | — |
| — | — | 2.39 | 0.0549 | -2.950 | — |
| — | — | 2.50 | 0.0838 | -2.921 | — |
| Fm-3m (No. 225) | cubic | 4.40 | 0.0851 | -5.493 | 2.83 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.15 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.99 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.19 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.14 |
| Fm-3m (No. 225) | cubic | — | — | — | 2.94 |
| Fm-3m (No. 225) | cubic | — | — | — | 2.83 |
Applications
Where Na3CrF6 is used.
Frequently Asked Questions
Common questions about Na3CrF6, answered from cross-validated data.
What is Na3CrF6?
Na3CrF6 is a thermodynamically stable, insulating fluoride compound that is frequently studied for its varied structural configurations.
What is Na3CrF6 used for?
What is the band gap of Na3CrF6?
Is Na3CrF6 a metal, semiconductor, or insulator?
Is Na3CrF6 thermodynamically stable?
What is the crystal structure of Na3CrF6?
What is the density of Na3CrF6?
How many polymorphs of Na3CrF6 are known?
What elements does Na3CrF6 contain?
Where does the data for Na3CrF6 come from?
How It Compares
As a distinct fluoride compound, Na3CrF6 serves as a representative example of stable ternary halides. While it stands as a unique entry in this chemical space, its structural characteristics provide a baseline for understanding how chromium-based fluorides maintain thermodynamic stability compared to other transition metal fluoride systems.
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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