Ac2S3

Actinium sulfide is a rare inorganic compound composed of actinium and sulfur. Due to the extreme radioactivity and scarcity of actinium, this material is primarily studied in specialized research settings to understand the chemical properties of actinide elements.

AcS
Crystal structure of Ac2S3 (tetragonal, I-42d (No. 122))
Ground-state structure · Materials Project
Overview

Key Properties

Cross-validated computational properties for Ac2S3, aggregated across 3 databases.

Band Gap

2.30–3.03 eV
Range across DFT structures

Energy Above Hull

0.000 eV/atom
Best (lowest) across sources

Stability

On hull (stable)
2 DFT sources

Structures

6
3 databases, 3 space groups
Crystallography

Reported Structures

Lowest-energy structures reported for Ac2S3, ranked by energy above hull.

Space GroupCrystal SystemBand Gap (eV)E above hull (eV/atom)E/atom (eV)Density (g/cm³)
I-42d (No. 122)tetragonal2.300.0000-34.7686.53
R-3c (No. 167)trigonal3.030.0527-34.7165.56
R-3c (No. 167)
Cm (No. 8)Monoclinic4.33
Cm (No. 8)Monoclinic4.40
Cm (No. 8)Monoclinic4.39
Uses

Applications

Where Ac2S3 is used.

Fundamental actinide researchRadiochemical studies
Reference

Frequently Asked Questions

Common questions about Ac2S3, answered from cross-validated data.

What is Ac2S3?

Actinium sulfide is a rare inorganic compound composed of actinium and sulfur. Due to the extreme radioactivity and scarcity of actinium, this material is primarily studied in specialized research settings to understand the chemical properties of actinide elements.

More questions
What is Ac2S3 used for?
Ac2S3 is used in fundamental actinide research and radiochemical studies.
What is the band gap of Ac2S3?
Ac2S3 has a DFT-computed band gap of 2.30–3.03 eV across 6 reported structures.
Is Ac2S3 a metal, semiconductor, or insulator?
With a wide band gap up to 3.03 eV it is an insulator / wide-band-gap material.
Is Ac2S3 thermodynamically stable?
Yes — Ac2S3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ac2S3?
The lowest-energy reported polymorph of Ac2S3 is tetragonal symmetry, space group I-42d (No. 122).
What is the density of Ac2S3?
The computed density of the ground-state structure of Ac2S3 is 6.53 g/cm³.
How many polymorphs of Ac2S3 are known?
6 structures of Ac2S3 are reported across 3 databases, spanning 3 distinct space groups.
What elements does Ac2S3 contain?
Ac2S3 contains Ac and S (2 elements).
Where does the data for Ac2S3 come from?
Ac2S3 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
  • materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
  • jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
  • mpaloe — Data from mpaloe.

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