NaAlF4
NaAlF4 is an insulating, ternary fluoride compound that exhibits structural diversity and thermodynamic stability.
About NaAlF4
NaAlF4 is a complex fluoride material characterized by its wide-band-gap insulating electronic profile. Its structural versatility is evidenced by the numerous reported configurations found across major materials databases, highlighting its potential for diverse crystalline arrangements.
As a thermodynamically stable compound near the convex hull, it remains a subject of interest for researchers exploring stable inorganic fluoride frameworks. Its insulating nature and structural accessibility suggest utility in high-performance chemical processing and materials engineering.
Key Properties
Cross-validated computational properties for NaAlF4, 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 NaAlF4. 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 NaAlF4, 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. |
|---|---|---|---|---|---|
| — | — | 7.21 | 0.0000 | -3.603 | — |
| Cmcm (No. 63) | orthorhombic | 6.77 | 0.0000 | -3.529 | — |
| Cmcm (No. 63) | orthorhombic | 6.68 | 0.0000 | -5.733 | 2.98 |
| — | — | 7.31 | 0.0812 | -3.522 | — |
| — | — | 7.32 | 0.0831 | -3.520 | — |
| — | — | 7.39 | 0.0952 | -3.508 | — |
| P4/mmm (No. 123) | tetragonal | 5.78 | 0.1040 | -5.629 | 2.59 |
| — | — | 6.25 | 0.1092 | -3.494 | — |
| P4/mmm (No. 123) | tetragonal | 5.91 | 0.1225 | -3.407 | — |
| P4/mmm (No. 123) | tetragonal | 6.06 | 0.1295 | -3.400 | — |
| — | — | 7.09 | 0.1625 | -3.441 | — |
| — | — | 7.22 | 0.1652 | -3.438 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting NaAlF4.
Applications
Where NaAlF4 is used.
Frequently Asked Questions
Common questions about NaAlF4, answered from cross-validated data.
What is NaAlF4?
NaAlF4 is an insulating, ternary fluoride compound that exhibits structural diversity and thermodynamic stability.
What is NaAlF4 used for?
What is the band gap of NaAlF4?
Is NaAlF4 a metal, semiconductor, or insulator?
Is NaAlF4 thermodynamically stable?
What is the crystal structure of NaAlF4?
How many polymorphs of NaAlF4 are known?
How is NaAlF4 synthesized?
What elements does NaAlF4 contain?
Where does the data for NaAlF4 come from?
How It Compares
As a standalone member in this context, NaAlF4 represents a significant example of a complex alkali-aluminum fluoride. Its ability to maintain structural stability while existing in multiple configurations positions it as a key reference point for studying the fundamental properties of ternary fluoride systems.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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