AuBaP2
AuBaP2 is a stable, semiconducting ternary compound containing gold, barium, and phosphorus.
About AuBaP2
AuBaP2 is a ternary inorganic compound composed of gold, barium, and phosphorus. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that maintains structural integrity under standard conditions.
This material exhibits semiconducting electronic characteristics, positioning it as a subject of interest for researchers investigating specialized electronic or optoelectronic properties. Its existence across multiple reported structures highlights its significance within the broader landscape of complex ternary phosphides.
Key Properties
Cross-validated computational properties for AuBaP2, 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 AuBaP2, 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. |
|---|---|---|---|---|---|
| Fddd (No. 70) | orthorhombic | 0.19 | 0.0000 | -4.778 | 7.02 |
| — | — | — | — | — | 5.92 |
| — | — | — | — | — | 7.17 |
| — | — | — | — | — | 5.51 |
| F-43m (No. 216) | — | — | — | — | — |
| — | — | — | — | — | 6.02 |
| — | — | — | — | — | 7.17 |
Frequently Asked Questions
Common questions about AuBaP2, answered from cross-validated data.
What is AuBaP2?
AuBaP2 is a stable, semiconducting ternary compound containing gold, barium, and phosphorus.
What is the band gap of AuBaP2?
Is AuBaP2 a metal, semiconductor, or insulator?
Is AuBaP2 thermodynamically stable?
What is the crystal structure of AuBaP2?
What is the density of AuBaP2?
How many polymorphs of AuBaP2 are known?
What elements does AuBaP2 contain?
Where does the data for AuBaP2 come from?
How It Compares
As a unique ternary phosphide, AuBaP2 serves as an important reference point for the study of gold-based pnictides. Its thermodynamic stability distinguishes it as a reliable candidate for further experimental characterization compared to less stable or metastable phases within the broader family of ternary phosphorus-containing compounds.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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