Ba1Cd1Hg2
Ba1Cd1Hg2 is a semimetallic, metastable ternary intermetallic compound containing barium, cadmium, and mercury.
About Ba1Cd1Hg2
Ba1Cd1Hg2 is a complex ternary intermetallic compound composed of barium, cadmium, and mercury. Its electronic structure exhibits semimetallic characteristics, placing it in a unique regime where traditional insulating or metallic behaviors are bridged by near-zero-gap features.
Due to its position above the thermodynamic hull, this material is considered metastable, which underscores the complexity of its synthesis and structural formation. Its prevalence in structural databases highlights its significance as a subject of study for researchers investigating the interplay of heavy elements in solid-state chemistry.
Key Properties
Cross-validated computational properties for Ba1Cd1Hg2, 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 Ba1Cd1Hg2, 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 | 0.02 | 1.0156 | -0.246 | 0.62 |
| Pmmm (No. 47) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
| Pm (No. 6) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
Frequently Asked Questions
Common questions about Ba1Cd1Hg2, answered from cross-validated data.
What is Ba1Cd1Hg2?
Ba1Cd1Hg2 is a semimetallic, metastable ternary intermetallic compound containing barium, cadmium, and mercury.
What is the band gap of Ba1Cd1Hg2?
Is Ba1Cd1Hg2 a metal, semiconductor, or insulator?
Is Ba1Cd1Hg2 thermodynamically stable?
What is the crystal structure of Ba1Cd1Hg2?
What is the density of Ba1Cd1Hg2?
How many polymorphs of Ba1Cd1Hg2 are known?
What elements does Ba1Cd1Hg2 contain?
Where does the data for Ba1Cd1Hg2 come from?
How It Compares
As a unique ternary phase, Ba1Cd1Hg2 represents a specialized structural arrangement within the broader field of barium-cadmium-mercury intermetallics, serving as a distinct example of how these heavy elements combine in non-equilibrium configurations.
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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