Ba2Cd1Hg1
Ba2Cd1Hg1 is a semimetallic intermetallic compound composed of barium, cadmium, and mercury that is predicted to be stable enough for laboratory synthesis.
About Ba2Cd1Hg1
Ba2Cd1Hg1 is a complex intermetallic compound composed of barium, cadmium, and mercury. It exhibits a semimetallic electronic character, placing it in a unique position between metallic and semiconducting behaviors.
Due to its position near the thermodynamic stability hull, this material is considered a viable candidate for experimental synthesis. Its structural complexity is highlighted by the significant number of reported configurations within materials databases, marking it as a subject of interest for structural chemistry.
Key Properties
Cross-validated computational properties for Ba2Cd1Hg1, 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 Ba2Cd1Hg1, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.00 | 0.0079 | -1.689 | 6.50 |
| Immm (No. 71) | orthorhombic | 0.06 | 1.3588 | -0.338 | 0.49 |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
Applications
Where Ba2Cd1Hg1 is used.
Frequently Asked Questions
Common questions about Ba2Cd1Hg1, answered from cross-validated data.
What is Ba2Cd1Hg1?
Ba2Cd1Hg1 is a semimetallic intermetallic compound composed of barium, cadmium, and mercury that is predicted to be stable enough for laboratory synthesis.
What is Ba2Cd1Hg1 used for?
What is the band gap of Ba2Cd1Hg1?
Is Ba2Cd1Hg1 a metal, semiconductor, or insulator?
Is Ba2Cd1Hg1 thermodynamically stable?
What is the crystal structure of Ba2Cd1Hg1?
What is the density of Ba2Cd1Hg1?
How many polymorphs of Ba2Cd1Hg1 are known?
What elements does Ba2Cd1Hg1 contain?
Where does the data for Ba2Cd1Hg1 come from?
How It Compares
As an unclassified intermetallic, Ba2Cd1Hg1 represents a distinct combination of alkaline earth and heavy transition metals. It serves as a specific case study in how the integration of mercury into barium-cadmium frameworks influences electronic density near the Fermi level.
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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