POsS
POsS is a thermodynamically stable semiconducting compound containing phosphorus, osmium, and sulfur.
About POsS
POsS is a distinct ternary compound composed of phosphorus, osmium, and sulfur. As a thermodynamically stable material situated on the convex hull, it represents a robust configuration within its chemical system, offering a reliable structural foundation for further research.
Exhibiting semiconducting electronic characteristics, this material is of significant interest for applications requiring specific charge transport properties. Its existence across multiple reported structures suggests a versatile structural landscape that warrants continued investigation in solid-state chemistry.
Key Properties
Cross-validated computational properties for POsS, 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 POsS, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.94 | 0.0000 | -23.902 | 9.23 |
| P21/c (No. 14) | — | — | — | — | — |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 8.64 |
| P21/c (No. 14) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 6.81 |
| P21/m (No. 11) | Monoclinic | — | — | — | 7.93 |
Applications
Where POsS is used.
Frequently Asked Questions
Common questions about POsS, answered from cross-validated data.
What is POsS?
POsS is a thermodynamically stable semiconducting compound containing phosphorus, osmium, and sulfur.
What is POsS used for?
What is the band gap of POsS?
Is POsS a metal, semiconductor, or insulator?
Is POsS thermodynamically stable?
What is the crystal structure of POsS?
What is the density of POsS?
How many polymorphs of POsS are known?
What elements does POsS contain?
Where does the data for POsS come from?
How It Compares
As a unique ternary phase, POsS occupies a specialized niche in materials research. Without direct structural analogs in its immediate class, it serves as a primary reference point for understanding the interplay between heavy transition metals and chalcogenide-phosphide frameworks.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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