ErS2
ErS2 is a metastable semiconducting compound containing erbium and sulfur that displays significant structural diversity.
About ErS2
ErS2 is a semiconducting binary sulfide composed of erbium and sulfur. As a metastable compound, it represents a complex structural landscape, with numerous reported configurations identified across material databases. Its electronic properties make it a subject of interest for researchers investigating the behavior of rare-earth chalcogenides in specialized solid-state applications. The material's existence as a metastable phase highlights the intricate synthesis conditions required to stabilize its various structural forms. This complexity is typical of rare-earth sulfides, where the interplay between the lanthanide f-orbitals and sulfur p-orbitals dictates the electronic character and structural stability of the system.
Key Properties
Cross-validated computational properties for ErS2, 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 ErS2. 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 ErS2, 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. |
|---|---|---|---|---|---|
| — | — | 0.48 | 0.0000 | -1.892 | — |
| P21/c (No. 14) | monoclinic | 0.41 | 0.0000 | -1.874 | — |
| P21/c (No. 14) | monoclinic | 0.35 | 0.0265 | -18.610 | 6.55 |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0359 | -1.838 | — |
| — | — | 0.00 | 0.0497 | -1.843 | — |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0934 | -18.543 | 6.70 |
| — | — | 0.00 | 1.6877 | -0.205 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 1.6972 | -16.939 | 6.54 |
| Fd-3m (No. 227) | cubic | 0.00 | 1.7301 | -0.144 | — |
| Cmcm (No. 63) | orthorhombic | — | — | — | 6.89 |
| Cm (No. 8) | monoclinic | — | — | — | 4.70 |
| P3m1 (No. 156) | trigonal | — | — | — | 5.28 |
Applications
Where ErS2 is used.
Frequently Asked Questions
Common questions about ErS2, answered from cross-validated data.
What is ErS2?
ErS2 is a metastable semiconducting compound containing erbium and sulfur that displays significant structural diversity.
What is ErS2 used for?
What is the band gap of ErS2?
Is ErS2 a metal, semiconductor, or insulator?
Is ErS2 thermodynamically stable?
What is the crystal structure of ErS2?
How many polymorphs of ErS2 are known?
What elements does ErS2 contain?
Where does the data for ErS2 come from?
How It Compares
As an unclassified rare-earth sulfide, ErS2 serves as a distinct example of how lanthanide-based chalcogenides can exhibit multiple metastable structural motifs. While it lacks direct siblings in this specific dataset, it functions as a representative case study for the structural polymorphism often observed in binary systems involving heavy rare-earth elements and sulfur.
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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