AsF5
Arsenic pentafluoride · Arsenic(V) fluoride
Arsenic pentafluoride is a highly reactive inorganic compound that exists as a colorless gas. It is primarily utilized as a strong Lewis acid and a powerful fluorinating agent in various chemical synthesis processes.
AsF
Overview
Key Properties
Cross-validated computational properties for Arsenic pentafluoride, 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.
4.60 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
20
4 databases, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for AsF5, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 4.60 | 0.0000 | -7.209 | 3.30 |
| P4mm (No. 99) | Tetragonal | — | — | — | 6.23 |
| Pmm2 (No. 25) | — | — | — | — | — |
| Pm (No. 6) | Monoclinic | — | — | — | 4.34 |
| Pm (No. 6) | Monoclinic | — | — | — | 4.29 |
| Pm (No. 6) | Monoclinic | — | — | — | 6.22 |
| P1 (No. 1) | Triclinic | — | — | — | 3.87 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.50 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.16 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.96 |
| Cm (No. 8) | Monoclinic | — | — | — | 6.17 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.41 |
Uses
Applications
Where Arsenic pentafluoride is used.
Chemical synthesisDopant for conductive polymersFluorinating agentCatalyst in organic reactions
Reference
Frequently Asked Questions
Common questions about Arsenic pentafluoride, answered from cross-validated data.
What is AsF5?
Arsenic pentafluoride is a highly reactive inorganic compound that exists as a colorless gas. It is primarily utilized as a strong Lewis acid and a powerful fluorinating agent in various chemical synthesis processes.
More questions
What is AsF5 used for?
Arsenic pentafluoride (AsF5) is used in chemical synthesis, dopant for conductive polymers, fluorinating agent, and catalyst in organic reactions.
What is the band gap of AsF5?
Arsenic pentafluoride (AsF5) has a DFT-computed band gap of 4.60 eV across 20 reported structures.
Is AsF5 a metal, semiconductor, or insulator?
With a wide band gap up to 4.60 eV it is an insulator / wide-band-gap material.
Is AsF5 thermodynamically stable?
Yes — Arsenic pentafluoride (AsF5) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of AsF5?
The lowest-energy reported polymorph of Arsenic pentafluoride (AsF5) is hexagonal symmetry, space group P63/mmc (No. 194).
What is the density of AsF5?
The computed density of the ground-state structure of Arsenic pentafluoride (AsF5) is 3.30 g/cm³.
How many polymorphs of AsF5 are known?
20 structures of AsF5 are reported across 4 databases, spanning 7 distinct space groups.
What elements does AsF5 contain?
Arsenic pentafluoride (AsF5) contains As and F (2 elements).
Where does the data for AsF5 come from?
AsF5 data is cross-referenced from materials_project, mpaloe, jarvis, omat24.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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