BaHg
BaHg is a thermodynamically stable metallic intermetallic compound known for its extensive structural data.
About BaHg
BaHg is a metallic intermetallic compound characterized by its thermodynamic stability, as it resides on the convex hull. Its electronic nature is defined by its metallic behavior, lacking a band gap and exhibiting high conductivity typical of such binary phases.
This material is notable for its structural diversity, supported by a significant number of reported structures across multiple databases. Its stability and well-documented structural profile make it a key subject for researchers investigating the fundamental interactions between alkaline earth metals and mercury.
Key Properties
Cross-validated computational properties for BaHg, 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 BaHg. 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 BaHg, 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. |
|---|---|---|---|---|---|
| Pm-3m (No. 221) | cubic | 0.00 | 0.0000 | -1.644 | 7.69 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0000 | -0.515 | — |
| — | — | 0.00 | 0.0040 | -0.491 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0365 | -0.479 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0365 | -0.479 | — |
| — | — | 0.00 | 0.0424 | -0.453 | — |
| Pmmm (No. 47) | orthorhombic | 0.00 | 0.0525 | -0.463 | — |
| — | — | 0.00 | 0.1240 | -0.371 | — |
| — | — | 0.00 | 0.1323 | -0.363 | — |
| — | — | 0.00 | 0.1634 | -0.332 | — |
| — | — | 0.00 | 0.4291 | -0.066 | — |
| P-1 (No. 2) | triclinic | — | — | — | 6.19 |
Applications
Where BaHg is used.
Frequently Asked Questions
Common questions about BaHg, answered from cross-validated data.
What is BaHg?
BaHg is a thermodynamically stable metallic intermetallic compound known for its extensive structural data.
What is BaHg used for?
What is the band gap of BaHg?
Is BaHg a metal, semiconductor, or insulator?
Is BaHg thermodynamically stable?
What is the crystal structure of BaHg?
What is the density of BaHg?
How many polymorphs of BaHg are known?
What elements does BaHg contain?
Where does the data for BaHg come from?
How It Compares
As a stable binary intermetallic phase, BaHg serves as a foundational example of the complex structural chemistry that can arise from the combination of heavy metallic elements. It represents a well-defined point of stability within the broader landscape of barium-mercury systems.
Data sources & attribution
- 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)
- 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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