Er2S3
erbium(III) sulfide · erbium sesquisulfide
Erbium(III) sulfide is a thermodynamically stable semiconducting compound formed from erbium and sulfur.
About erbium(III) sulfide
Erbium(III) sulfide is a stable binary compound composed of erbium and sulfur. As a semiconducting material, it represents a significant focus for researchers investigating rare-earth chalcogenides and their electronic behaviors.
Its position on the convex hull confirms its thermodynamic stability, making it a reliable subject for structural analysis. With multiple reported crystal structures, it serves as a key reference point for understanding the coordination chemistry of heavy lanthanide sulfides.
Key Properties
Cross-validated computational properties for erbium(III) sulfide, aggregated across 5 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 Er2S3. 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 Er2S3, 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. |
|---|---|---|---|---|---|
| — | — | 2.29 | 0.0000 | -2.259 | — |
| P21/m (No. 11) | monoclinic | 1.47 | 0.0000 | -20.757 | 6.20 |
| Pnma (No. 62) | orthorhombic | 0.66 | 0.0000 | -2.236 | — |
| P21/m (No. 11) | monoclinic | 1.48 | 0.0002 | -2.236 | — |
| P21/m (No. 11) | monoclinic | 1.18 | 0.0003 | -2.236 | — |
| — | — | 1.97 | 0.0040 | -2.255 | — |
| P21/m (No. 11) | monoclinic | 1.16 | 0.0069 | -20.750 | 6.39 |
| Pnma (No. 62) | orthorhombic | 0.63 | 0.0143 | -20.742 | 6.86 |
| — | — | 1.57 | 0.0150 | -2.244 | — |
| — | — | 2.58 | 0.0227 | -2.237 | — |
| — | — | 1.23 | 0.0237 | -2.236 | — |
| — | — | 0.73 | 0.0269 | -2.233 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting Er2S3.
Applications
Where erbium(III) sulfide is used.
Frequently Asked Questions
Common questions about erbium(III) sulfide, answered from cross-validated data.
What is Er2S3?
Erbium(III) sulfide is a thermodynamically stable semiconducting compound formed from erbium and sulfur.
What is Er2S3 used for?
What is the band gap of Er2S3?
Is Er2S3 a metal, semiconductor, or insulator?
Is Er2S3 thermodynamically stable?
What is the crystal structure of Er2S3?
What is the density of Er2S3?
How many polymorphs of Er2S3 are known?
How is Er2S3 synthesized?
What elements does Er2S3 contain?
Where does the data for Er2S3 come from?
How It Compares
As a stable binary sulfide, Er2S3 serves as a foundational example of the rare-earth chalcogenide class, providing essential data for characterizing the electronic and structural trends observed in heavy lanthanide-based semiconductors.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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