AsAuBa2
AsAuBa2 is a thermodynamically stable semiconducting material composed of arsenic, gold, and barium.
About AsAuBa2
AsAuBa2 is a distinct ternary compound composed of arsenic, gold, and barium. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that is of significant interest for fundamental materials characterization.
This material exhibits semiconducting electronic behavior, positioning it as a candidate for specialized electronic or optoelectronic applications. With multiple reported structures across research databases, it serves as a valuable case study for understanding complex bonding interactions in ternary systems.
Key Properties
Cross-validated computational properties for AsAuBa2, aggregated across 3 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 AsAuBa2, 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 | 0.52 | 0.0000 | -3.892 | 7.03 |
| I-4m2 (No. 119) | — | — | — | — | — |
| — | — | — | — | — | 6.89 |
| — | — | — | — | — | 6.89 |
| — | — | — | — | — | 5.77 |
| — | — | — | — | — | 7.05 |
| — | — | — | — | — | 7.44 |
Applications
Where AsAuBa2 is used.
Frequently Asked Questions
Common questions about AsAuBa2, answered from cross-validated data.
What is AsAuBa2?
AsAuBa2 is a thermodynamically stable semiconducting material composed of arsenic, gold, and barium.
What is AsAuBa2 used for?
What is the band gap of AsAuBa2?
Is AsAuBa2 a metal, semiconductor, or insulator?
Is AsAuBa2 thermodynamically stable?
What is the crystal structure of AsAuBa2?
What is the density of AsAuBa2?
How many polymorphs of AsAuBa2 are known?
What elements does AsAuBa2 contain?
Where does the data for AsAuBa2 come from?
How It Compares
As a unique ternary phase, AsAuBa2 serves as an important reference point for exploring the interplay between heavy metal and pnictogen elements in semiconducting architectures.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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