Au1Ba2Hg1
Au1Ba2Hg1 is a semiconducting intermetallic compound containing gold, barium, and mercury that exhibits complex structural characteristics.
About Au1Ba2Hg1
Au1Ba2Hg1 is a complex intermetallic compound composed of gold, barium, and mercury. As a semiconducting material, it represents a specialized chemical system that has been the subject of significant structural investigation across materials databases.
Due to its position relative to the thermodynamic hull, this compound is considered metastable. Its existence in multiple reported structural configurations highlights the intricate bonding environment created by the combination of these three distinct elements.
Key Properties
Cross-validated computational properties for Au1Ba2Hg1, 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 Au1Ba2Hg1, 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 | 0.27 | 1.3322 | -1.150 | 0.63 |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
Frequently Asked Questions
Common questions about Au1Ba2Hg1, answered from cross-validated data.
What is Au1Ba2Hg1?
Au1Ba2Hg1 is a semiconducting intermetallic compound containing gold, barium, and mercury that exhibits complex structural characteristics.
What is the band gap of Au1Ba2Hg1?
Is Au1Ba2Hg1 a metal, semiconductor, or insulator?
Is Au1Ba2Hg1 thermodynamically stable?
What is the crystal structure of Au1Ba2Hg1?
What is the density of Au1Ba2Hg1?
How many polymorphs of Au1Ba2Hg1 are known?
What elements does Au1Ba2Hg1 contain?
Where does the data for Au1Ba2Hg1 come from?
How It Compares
As a unique intermetallic phase, Au1Ba2Hg1 serves as a distinct example of how heavy metals and alkaline earth elements can be synthesized into complex, semiconducting architectures, standing apart from simpler binary alloys in its structural diversity.
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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