Ag1Au1Ba2
This is a ternary intermetallic compound composed of silver, gold, and barium. It is primarily studied in materials science research for its unique structural properties and electronic behavior within complex metallic systems.
AgAuBa
Overview
Key Properties
Cross-validated computational properties for Ag1Au1Ba2, 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.
0.12 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.
1.330 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.
Above hull
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
27
2 databases, 15 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ag1Au1Ba2, 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 | 0.12 | 1.3305 | -1.658 | 0.57 |
| Cm (No. 8) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
Uses
Applications
Where Ag1Au1Ba2 is used.
Materials science researchSolid-state physics studies
Reference
Frequently Asked Questions
Common questions about Ag1Au1Ba2, answered from cross-validated data.
What is Ag1Au1Ba2?
This is a ternary intermetallic compound composed of silver, gold, and barium. It is primarily studied in materials science research for its unique structural properties and electronic behavior within complex metallic systems.
What is Ag1Au1Ba2 used for?
Ag1Au1Ba2 is used in materials science research and solid-state physics studies.
What is the band gap of Ag1Au1Ba2?
Ag1Au1Ba2 has a DFT-computed band gap of 0.12 eV across 27 reported structures.
Is Ag1Au1Ba2 a metal, semiconductor, or insulator?
With a band gap up to 0.12 eV it is a semiconductor.
Is Ag1Au1Ba2 thermodynamically stable?
Ag1Au1Ba2 has a lowest energy above hull of 1.330 eV/atom (above hull).
What is the crystal structure of Ag1Au1Ba2?
The lowest-energy reported polymorph of Ag1Au1Ba2 is orthorhombic symmetry, space group Immm (No. 71).
What is the density of Ag1Au1Ba2?
The computed density of the ground-state structure of Ag1Au1Ba2 is 0.57 g/cm³.
How many polymorphs of Ag1Au1Ba2 are known?
27 structures of Ag1Au1Ba2 are reported across 2 databases, spanning 15 distinct space groups.
What elements does Ag1Au1Ba2 contain?
Ag1Au1Ba2 contains Ag, Au, and Ba (3 elements).
Where does the data for Ag1Au1Ba2 come from?
Ag1Au1Ba2 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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