Ba32P32Si8
Ba32P32Si8 is a thermodynamically stable, semiconducting ternary compound composed of barium, phosphorus, and silicon.
About Ba32P32Si8
Ba32P32Si8 is a complex ternary compound that sits firmly on the convex hull, indicating high thermodynamic stability. Its electronic character as a semiconductor makes it a subject of interest for researchers exploring novel inorganic materials with tunable properties. The presence of barium, phosphorus, and silicon suggests a sophisticated atomic arrangement that warrants further investigation into its potential electronic and structural utility. As a material with multiple reported structures across various databases, it represents a well-defined point in the chemical space of ternary barium-based systems.
Key Properties
Cross-validated computational properties for Ba32P32Si8, 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 Ba32P32Si8, 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. |
|---|---|---|---|---|---|
| P-43n (No. 218) | cubic | 1.09 | 0.0000 | -4.832 | 4.12 |
| — | — | — | — | — | 4.11 |
| P-43n (No. 218) | — | — | — | — | — |
Applications
Where Ba32P32Si8 is used.
Frequently Asked Questions
Common questions about Ba32P32Si8, answered from cross-validated data.
What is Ba32P32Si8?
Ba32P32Si8 is a thermodynamically stable, semiconducting ternary compound composed of barium, phosphorus, and silicon.
What is Ba32P32Si8 used for?
What is the band gap of Ba32P32Si8?
Is Ba32P32Si8 a metal, semiconductor, or insulator?
Is Ba32P32Si8 thermodynamically stable?
What is the crystal structure of Ba32P32Si8?
What is the density of Ba32P32Si8?
How many polymorphs of Ba32P32Si8 are known?
What elements does Ba32P32Si8 contain?
Where does the data for Ba32P32Si8 come from?
How It Compares
As a unique ternary phase within the barium-phosphorus-silicon system, this compound serves as a stable reference point for exploring complex semiconducting architectures. Unlike simpler binary phases, its intricate stoichiometry allows for a nuanced electronic landscape that distinguishes it from more common, less stable material configurations.
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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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