AcF3
Actinium trifluoride · Actinium(III) fluoride
Actinium trifluoride is a stable, insulating salt formed from the reaction of actinium with fluorine.
About Actinium trifluoride
Actinium trifluoride is a stable inorganic compound composed of actinium and fluorine. As a wide-gap insulator, it exhibits the characteristic electronic properties of a highly ionic actinide halide, maintaining thermodynamic stability within its structural framework.
This compound is primarily studied for its fundamental role in understanding the chemical behavior of actinium. Given the extensive number of reported structures, it serves as a key reference point for researchers investigating the coordination chemistry and solid-state characteristics of rare radioactive elements.
Key Properties
Cross-validated computational properties for Actinium trifluoride, aggregated across 4 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 AcF3. 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 AcF3, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 6.85 | 0.0000 | -4.363 | — |
| I4/mmm (No. 139) | tetragonal | 6.07 | 0.0000 | -6.879 | 8.79 |
| — | — | 0.00 | 0.0000 | -4.490 | — |
| Fm-3m (No. 225) | cubic | 7.41 | 0.0047 | -6.875 | 8.79 |
| Fm-3m (No. 225) | cubic | 7.75 | 0.0056 | -4.357 | — |
| — | — | 7.87 | 0.1083 | -4.382 | — |
| — | — | 6.16 | 0.1129 | -4.377 | — |
| — | — | 6.74 | 0.2228 | -4.267 | — |
| — | — | 5.28 | 0.2742 | -4.216 | — |
| P-1 (No. 2) | triclinic | — | — | — | 6.56 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 5.83 |
| C2/m (No. 12) | monoclinic | — | — | — | 6.79 |
Applications
Where Actinium trifluoride is used.
Frequently Asked Questions
Common questions about Actinium trifluoride, answered from cross-validated data.
What is AcF3?
Actinium trifluoride is a stable, insulating salt formed from the reaction of actinium with fluorine.
What is AcF3 used for?
What is the band gap of AcF3?
Is AcF3 a metal, semiconductor, or insulator?
Is AcF3 thermodynamically stable?
What is the crystal structure of AcF3?
How many polymorphs of AcF3 are known?
What elements does AcF3 contain?
Where does the data for AcF3 come from?
How It Compares
As a member of the actinide fluoride family, this compound represents a foundational example of how heavy, radioactive elements interact with electronegative halogens to form stable, insulating lattice structures.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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