BeS
beryllium sulfide
Beryllium sulfide is a stable, wide-band-gap insulating compound composed of beryllium and sulfur.
About beryllium sulfide
Beryllium sulfide is a wide-band-gap insulating material that occupies a stable position on the convex hull. Its electronic character makes it an intriguing subject for research into specialized semiconductor applications where high-energy transparency is required. The compound is characterized by a high degree of structural diversity, with a significant number of reported configurations across various databases. This structural richness suggests a complex phase space that continues to be a focus for materials scientists studying light-element chalcogenides. Its inherent stability underscores its potential as a robust candidate for fundamental investigations into insulating materials.
Key Properties
Cross-validated computational properties for beryllium 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 BeS. 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 BeS, 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. |
|---|---|---|---|---|---|
| F-43m (No. 216) | cubic | 3.25 | 0.0000 | -1.277 | — |
| F-43m (No. 216) | cubic | 3.14 | 0.0000 | -5.246 | 2.36 |
| — | — | 3.23 | 0.0000 | -1.204 | — |
| — | — | 3.63 | 0.0027 | -1.201 | — |
| — | — | 3.90 | 0.0063 | -1.198 | — |
| F-43m (No. 216) | cubic | 3.40 | 0.0359 | -1.241 | — |
| — | — | 1.15 | 0.5591 | -0.645 | — |
| — | — | 1.05 | 0.5591 | -0.645 | — |
| Fm-3m (No. 225) | cubic | 1.19 | 0.5989 | -0.678 | — |
| — | — | 0.00 | 0.9432 | -0.261 | — |
| — | — | 0.00 | 1.5155 | 0.311 | — |
| — | — | 0.00 | 1.5362 | 0.332 | — |
Applications
Where beryllium sulfide is used.
Frequently Asked Questions
Common questions about beryllium sulfide, answered from cross-validated data.
What is BeS?
Beryllium sulfide is a stable, wide-band-gap insulating compound composed of beryllium and sulfur.
What is BeS used for?
What is the band gap of BeS?
Is BeS a metal, semiconductor, or insulator?
Is BeS thermodynamically stable?
What is the crystal structure of BeS?
How many polymorphs of BeS are known?
What elements does BeS contain?
Where does the data for BeS come from?
How It Compares
As a binary chalcogenide, beryllium sulfide represents a unique structural archetype within the broader landscape of insulating materials, serving as a foundational example of how light alkaline earth elements interact with sulfur to form stable, wide-gap electronic systems.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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