Au2P2Si2
Au2P2Si2 is a thermodynamically stable semiconducting material formed from gold, phosphorus, and silicon.
About Au2P2Si2
Au2P2Si2 is a complex inorganic compound composed of gold, phosphorus, and silicon. Its position on the convex hull confirms that it is a thermodynamically stable material, making it a significant subject for structural analysis and materials research.
As a semiconducting material, this compound offers intriguing electronic properties that distinguish it from simple binary alloys. With multiple reported structures across major databases, it serves as a key reference point for understanding the interplay between precious metals and metalloids in solid-state chemistry.
Key Properties
Cross-validated computational properties for Au2P2Si2, aggregated across 4 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 Au2P2Si2, 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. |
|---|---|---|---|---|---|
| R3m (No. 160) | trigonal | 0.98 | 0.0000 | -23.029 | 6.99 |
| No. 0 | unknown | — | — | — | 2.39 |
| — | — | — | — | — | 6.82 |
| P-6m2 (No. 187) | — | — | — | — | — |
| P-6m2 (No. 187) | — | — | — | — | — |
| Cmc21 (No. 36) | — | — | — | — | — |
Applications
Where Au2P2Si2 is used.
Frequently Asked Questions
Common questions about Au2P2Si2, answered from cross-validated data.
What is Au2P2Si2?
Au2P2Si2 is a thermodynamically stable semiconducting material formed from gold, phosphorus, and silicon.
What is Au2P2Si2 used for?
What is the band gap of Au2P2Si2?
Is Au2P2Si2 a metal, semiconductor, or insulator?
Is Au2P2Si2 thermodynamically stable?
What is the crystal structure of Au2P2Si2?
What is the density of Au2P2Si2?
How many polymorphs of Au2P2Si2 are known?
What elements does Au2P2Si2 contain?
Where does the data for Au2P2Si2 come from?
How It Compares
As a unique ternary phase, Au2P2Si2 represents a specialized structural arrangement within the broader landscape of gold-phosphorus-silicon systems. It serves as a foundational example of how these elements can integrate into a stable, semiconducting framework, providing a benchmark for future exploration of similar multicomponent systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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