Ac2S3
Actinium sulfide is a stable, insulating inorganic compound composed of actinium and sulfur.
About Ac2S3
Actinium sulfide is a specialized actinide-based chalcogenide that exhibits a wide-band-gap insulating electronic character. As a thermodynamically stable phase residing on the convex hull, it represents a well-defined structural arrangement of actinium and sulfur atoms.
This compound is of significant interest in fundamental actinide research due to its structural diversity, with multiple distinct phases reported across materials databases. Its stability and insulating nature make it a key subject for understanding the bonding behavior of heavy elements in sulfide environments.
Key Properties
Cross-validated computational properties for Ac2S3, 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 Ac2S3. 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 Ac2S3, 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. |
|---|---|---|---|---|---|
| — | — | 3.23 | 0.0000 | -2.306 | — |
| R-3c (No. 167) | trigonal | 3.12 | 0.0000 | -2.278 | — |
| I-42d (No. 122) | tetragonal | 2.27 | 0.0000 | -34.768 | 6.53 |
| R-3c (No. 167) | trigonal | 3.03 | 0.0527 | -34.716 | 5.56 |
| Cm (No. 8) | monoclinic | — | — | — | 4.33 |
| Cm (No. 8) | monoclinic | — | — | — | 4.40 |
| Cm (No. 8) | monoclinic | — | — | — | 4.39 |
Applications
Where Ac2S3 is used.
Frequently Asked Questions
Common questions about Ac2S3, answered from cross-validated data.
What is Ac2S3?
Actinium sulfide is a stable, insulating inorganic compound composed of actinium and sulfur.
What is Ac2S3 used for?
What is the band gap of Ac2S3?
Is Ac2S3 a metal, semiconductor, or insulator?
Is Ac2S3 thermodynamically stable?
What is the crystal structure of Ac2S3?
What is the density of Ac2S3?
How many polymorphs of Ac2S3 are known?
What elements does Ac2S3 contain?
Where does the data for Ac2S3 come from?
How It Compares
As a unique actinide chalcogenide, this compound serves as a primary reference point for studying the chemical properties of actinium within sulfur-based frameworks, establishing a baseline for stability and structural configuration in this rare class of 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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