Ba2Hg1Li1
Ba2Hg1Li1 is a semiconducting ternary intermetallic compound consisting of barium, mercury, and lithium.
About Ba2Hg1Li1
Ba2Hg1Li1 is a complex ternary intermetallic compound composed of barium, mercury, and lithium. It exhibits semiconducting electronic behavior, which distinguishes it from typical metallic alloys and positions it as an intriguing candidate for specialized solid-state research.
Due to its position above the thermodynamic hull, this material is considered metastable under standard conditions. Its existence in structural databases highlights the diversity of phases possible in alkali-alkaline earth-mercury systems, providing valuable data for predictive materials modeling.
Key Properties
Cross-validated computational properties for Ba2Hg1Li1, aggregated across 2 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.
Reported Structures
Lowest-energy structures reported for Ba2Hg1Li1, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.11 | 1.3087 | -0.492 | 0.43 |
| Pm (No. 6) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
Frequently Asked Questions
Common questions about Ba2Hg1Li1, answered from cross-validated data.
What is Ba2Hg1Li1?
Ba2Hg1Li1 is a semiconducting ternary intermetallic compound consisting of barium, mercury, and lithium.
What is the band gap of Ba2Hg1Li1?
Is Ba2Hg1Li1 a metal, semiconductor, or insulator?
Is Ba2Hg1Li1 thermodynamically stable?
What is the crystal structure of Ba2Hg1Li1?
What is the density of Ba2Hg1Li1?
How many polymorphs of Ba2Hg1Li1 are known?
What elements does Ba2Hg1Li1 contain?
Where does the data for Ba2Hg1Li1 come from?
How It Compares
As a unique ternary phase, Ba2Hg1Li1 represents a distinct structural arrangement within the broader landscape of mercury-containing intermetallics. It serves as a specific case study in how the combination of heavy alkaline earth metals and alkali elements can influence the electronic properties of mercury-based compounds.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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