Au1Hg1Na2
This compound is a ternary intermetallic phase composed of gold, mercury, and sodium. It is primarily studied in the context of fundamental solid-state chemistry and the investigation of complex metallic crystal structures.
AuHgNa
Overview
Key Properties
Cross-validated computational properties for Au1Hg1Na2, 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.
0.10 eV
Range across DFT structures
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.
0.016 eV/atom
Best (lowest) across sources
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.
Near hull (likely stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
27
2 databases, 17 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Au1Hg1Na2, 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 | 0.0161 | -27.065 | 8.15 |
| Immm (No. 71) | orthorhombic | 0.10 | 0.6743 | -26.407 | 0.62 |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| Pm (No. 6) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
Uses
Applications
Where Au1Hg1Na2 is used.
Materials science researchCrystallographic studies
Reference
Frequently Asked Questions
Common questions about Au1Hg1Na2, answered from cross-validated data.
What is Au1Hg1Na2?
This compound is a ternary intermetallic phase composed of gold, mercury, and sodium. It is primarily studied in the context of fundamental solid-state chemistry and the investigation of complex metallic crystal structures.
More questions
What is Au1Hg1Na2 used for?
Au1Hg1Na2 is used in materials science research and crystallographic studies.
What is the band gap of Au1Hg1Na2?
Au1Hg1Na2 has a DFT-computed band gap of 0.10 eV across 27 reported structures.
Is Au1Hg1Na2 a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is Au1Hg1Na2 thermodynamically stable?
Au1Hg1Na2 has a lowest energy above hull of 0.016 eV/atom (near hull (likely stable)).
What is the crystal structure of Au1Hg1Na2?
The lowest-energy reported polymorph of Au1Hg1Na2 is cubic symmetry, space group Fm-3m (No. 225).
What is the density of Au1Hg1Na2?
The computed density of the ground-state structure of Au1Hg1Na2 is 8.15 g/cm³.
How many polymorphs of Au1Hg1Na2 are known?
27 structures of Au1Hg1Na2 are reported across 2 databases, spanning 17 distinct space groups.
What elements does Au1Hg1Na2 contain?
Au1Hg1Na2 contains Au, Hg, and Na (3 elements).
Where does the data for Au1Hg1Na2 come from?
Au1Hg1Na2 data is cross-referenced from materials_project, aflow.
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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