AcOF
AcOF is a thermodynamically stable actinium oxyfluoride that functions as a wide-gap insulator.
About AcOF
AcOF is a distinct actinium-based oxyfluoride that exists as a thermodynamically stable phase. Its electronic character as a wide-gap insulator makes it a significant subject for fundamental studies into the chemical behavior of actinium within inorganic frameworks.
Given its presence on the convex hull, this compound represents a stable configuration of actinium, oxygen, and fluorine. It serves as a critical reference point for researchers investigating the structural properties and bonding characteristics of actinide-containing oxyfluorides.
Key Properties
Cross-validated computational properties for AcOF, 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 AcOF. 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 AcOF, 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. |
|---|---|---|---|---|---|
| — | — | 4.40 | 0.0000 | -4.114 | — |
| F-43m (No. 216) | cubic | 4.37 | 0.0000 | -4.022 | — |
| F-43m (No. 216) | cubic | 4.26 | 0.0000 | -7.820 | 8.27 |
| — | — | 4.39 | 0.0007 | -4.113 | — |
| — | — | 4.39 | 0.0009 | -4.113 | — |
| — | — | 4.23 | 0.0014 | -4.113 | — |
| — | — | 4.35 | 0.0209 | -4.093 | — |
| — | — | 3.87 | 0.1204 | -3.994 | — |
| — | — | 3.88 | 0.1537 | -3.960 | — |
| — | — | 2.83 | 0.2066 | -3.907 | — |
| Fm-3m (No. 225) | cubic | — | — | — | 8.29 |
| Pmma (No. 51) | orthorhombic | — | — | — | 8.83 |
Applications
Where AcOF is used.
Frequently Asked Questions
Common questions about AcOF, answered from cross-validated data.
What is AcOF?
AcOF is a thermodynamically stable actinium oxyfluoride that functions as a wide-gap insulator.
What is AcOF used for?
What is the band gap of AcOF?
Is AcOF a metal, semiconductor, or insulator?
Is AcOF thermodynamically stable?
What is the crystal structure of AcOF?
What is the density of AcOF?
How many polymorphs of AcOF are known?
What elements does AcOF contain?
Where does the data for AcOF come from?
How It Compares
As a stable actinium oxyfluoride, this compound serves as a fundamental benchmark for understanding the structural and electronic trends within the broader field of actinide-based inorganic materials.
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)
- 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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