I8P16Se12
I8P16Se12 is a thermodynamically stable semiconducting compound containing iodine, phosphorus, and selenium.
About I8P16Se12
I8P16Se12 is a complex inorganic compound composed of iodine, phosphorus, and selenium. As a thermodynamically stable material situated on the convex hull, it represents a robust configuration of these elements that maintains structural integrity under standard conditions.
This material exhibits semiconducting electronic properties, making it a subject of interest for researchers investigating electronic and optoelectronic behavior in multi-element chalcogenide-halide systems. Its existence across multiple databases underscores its significance as a well-documented phase in materials science.
Key Properties
Cross-validated computational properties for I8P16Se12, 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 I8P16Se12, 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. |
|---|---|---|---|---|---|
| I-42d (No. 122) | tetragonal | 2.07 | 0.0000 | -4.233 | 3.43 |
| Pnma (No. 62) | orthorhombic | 1.77 | 0.0183 | -4.215 | 3.57 |
| — | — | — | — | — | 2.71 |
| Pnma (No. 62) | — | — | — | — | — |
| I-42d (No. 122) | — | — | — | — | — |
Applications
Where I8P16Se12 is used.
Frequently Asked Questions
Common questions about I8P16Se12, answered from cross-validated data.
What is I8P16Se12?
I8P16Se12 is a thermodynamically stable semiconducting compound containing iodine, phosphorus, and selenium.
What is I8P16Se12 used for?
What is the band gap of I8P16Se12?
Is I8P16Se12 a metal, semiconductor, or insulator?
Is I8P16Se12 thermodynamically stable?
What is the crystal structure of I8P16Se12?
What is the density of I8P16Se12?
How many polymorphs of I8P16Se12 are known?
What elements does I8P16Se12 contain?
Where does the data for I8P16Se12 come from?
How It Compares
As a unique phase within the iodine-phosphorus-selenium system, I8P16Se12 serves as a foundational example of how these specific elements can organize into a stable semiconducting framework. It stands as a distinct point of reference for researchers mapping the thermodynamic landscape of complex pnictogen-chalcogen-halide materials.
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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