BeS
Beryllium sulfide · BeS
Beryllium sulfide is a binary inorganic compound composed of beryllium and sulfur. It is primarily studied for its potential utility in semiconductor research and specialized electronic components due to its wide-gap properties.
BeS
Overview
Key Properties
Cross-validated computational properties for Beryllium sulfide, 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.
3.15 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
140
4 databases, 24 space groups
Validation
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.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
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 | 3.15 | 0.0000 | -5.246 | 2.36 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.98 |
| C2 (No. 5) | Monoclinic | — | — | — | 2.28 |
| P1 (No. 1) | Triclinic | — | — | — | 2.59 |
| Pm (No. 6) | Monoclinic | — | — | — | 2.28 |
| C2 (No. 5) | Monoclinic | — | — | — | 2.35 |
| Pm (No. 6) | Monoclinic | — | — | — | 2.36 |
| Pm (No. 6) | Monoclinic | — | — | — | 2.29 |
| P1 (No. 1) | Triclinic | — | — | — | 1.61 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.85 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.16 |
| Cmm2 (No. 35) | Orthorhombic | — | — | — | 3.04 |
Uses
Applications
Where Beryllium sulfide is used.
Semiconductor researchOptoelectronic device development
Reference
Frequently Asked Questions
Common questions about Beryllium sulfide, answered from cross-validated data.
What is BeS?
Beryllium sulfide is a binary inorganic compound composed of beryllium and sulfur. It is primarily studied for its potential utility in semiconductor research and specialized electronic components due to its wide-gap properties.
More questions
What is BeS used for?
Beryllium sulfide (BeS) is used in semiconductor research and optoelectronic device development.
What is the band gap of BeS?
Beryllium sulfide (BeS) has a DFT-computed band gap of 3.15 eV across 140 reported structures.
Is BeS a metal, semiconductor, or insulator?
With a wide band gap up to 3.15 eV it is an insulator / wide-band-gap material.
Is BeS thermodynamically stable?
Yes — Beryllium sulfide (BeS) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of BeS?
The lowest-energy reported polymorph of Beryllium sulfide (BeS) is cubic symmetry, space group F-43m (No. 216).
What is the density of BeS?
The computed density of the ground-state structure of Beryllium sulfide (BeS) is 2.36 g/cm³.
How many polymorphs of BeS are known?
140 structures of BeS are reported across 4 databases, spanning 24 distinct space groups.
What elements does BeS contain?
Beryllium sulfide (BeS) contains Be and S (2 elements).
Where does the data for BeS come from?
BeS data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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