BaHgS2
BaHgS2 is a stable, semiconducting ternary sulfide compound composed of barium, mercury, and sulfur.
About BaHgS2
BaHgS2 is a ternary sulfide compound that exhibits semiconducting electronic behavior. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement of barium, mercury, and sulfur atoms.
Its stability and electronic properties make it a subject of interest for researchers investigating complex chalcogenides. The compound is characterized by a well-defined structural profile, supported by multiple entries across crystallographic databases.
Key Properties
Cross-validated computational properties for BaHgS2, 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 BaHgS2. 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 BaHgS2, 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. |
|---|---|---|---|---|---|
| — | — | 1.33 | 0.0000 | -1.287 | — |
| Pmc21 (No. 26) | orthorhombic | 1.16 | 0.0000 | -4.031 | 5.80 |
| Pmc21 (No. 26) | orthorhombic | 1.16 | 0.0000 | -1.205 | — |
| — | — | 0.24 | 0.2231 | -1.064 | — |
| C2/c (No. 15) | monoclinic | — | — | — | 4.62 |
| Pmc21 (No. 26) | orthorhombic | — | — | — | 5.99 |
Frequently Asked Questions
Common questions about BaHgS2, answered from cross-validated data.
What is BaHgS2?
BaHgS2 is a stable, semiconducting ternary sulfide compound composed of barium, mercury, and sulfur.
What is the band gap of BaHgS2?
Is BaHgS2 a metal, semiconductor, or insulator?
Is BaHgS2 thermodynamically stable?
What is the crystal structure of BaHgS2?
What is the density of BaHgS2?
How many polymorphs of BaHgS2 are known?
What elements does BaHgS2 contain?
Where does the data for BaHgS2 come from?
How It Compares
As a distinct ternary sulfide, BaHgS2 occupies a unique position in materials research, serving as a stable representative of mercury-containing chalcogenide systems. It demonstrates the structural diversity possible within this chemical space, offering a reliable baseline for studying the interplay between heavy metal cations and sulfur anions.
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)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
- 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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