Ba1Ca1Hg2
Ba1Ca1Hg2 is a semiconducting ternary intermetallic compound composed of barium, calcium, and mercury that exhibits structural complexity and potential metastability.
About Ba1Ca1Hg2
Ba1Ca1Hg2 is a complex intermetallic compound featuring a combination of barium, calcium, and mercury. As a semiconducting material, it represents a unique intersection of heavy alkaline earth elements and mercury, which often results in distinct electronic properties compared to simple metallic alloys.
While this compound exhibits a diverse range of structural configurations across databases, it is characterized by its position above the thermodynamic hull. This suggests that it may be metastable under ambient conditions, making it a subject of interest for researchers studying phase stability and synthetic pathways in mercury-based systems.
Key Properties
Cross-validated computational properties for Ba1Ca1Hg2, 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 Ba1Ca1Hg2, 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 | 0.18 | 1.3488 | -0.327 | 0.54 |
| R-3m (No. 166) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Immm (No. 71) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
Applications
Where Ba1Ca1Hg2 is used.
Frequently Asked Questions
Common questions about Ba1Ca1Hg2, answered from cross-validated data.
What is Ba1Ca1Hg2?
Ba1Ca1Hg2 is a semiconducting ternary intermetallic compound composed of barium, calcium, and mercury that exhibits structural complexity and potential metastability.
What is Ba1Ca1Hg2 used for?
What is the band gap of Ba1Ca1Hg2?
Is Ba1Ca1Hg2 a metal, semiconductor, or insulator?
Is Ba1Ca1Hg2 thermodynamically stable?
What is the crystal structure of Ba1Ca1Hg2?
What is the density of Ba1Ca1Hg2?
How many polymorphs of Ba1Ca1Hg2 are known?
What elements does Ba1Ca1Hg2 contain?
Where does the data for Ba1Ca1Hg2 come from?
How It Compares
As a specialized ternary intermetallic, Ba1Ca1Hg2 occupies a niche position in materials science where the interplay between large alkaline earth cations and mercury dictates its electronic behavior. Unlike more common, highly stable binary alloys, this compound serves as a critical case study for understanding the structural complexity and synthetic challenges inherent in multi-component mercury systems.
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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