K12P4Se16
K12P4Se16 is a thermodynamically stable semiconducting compound containing potassium, phosphorus, and selenium.
About K12P4Se16
K12P4Se16 is a complex inorganic compound composed of potassium, phosphorus, and selenium. It is classified as a semiconducting material and is notable for being thermodynamically stable, occupying a position on the convex hull which suggests robust structural integrity under standard conditions. The material has been documented with multiple structural variations across major databases, highlighting its significance in solid-state chemistry research. Its electronic character makes it an interesting subject for studies focused on chalcogenide-based semiconductors and their potential for electronic or optoelectronic applications. As a stable phase, it provides a reliable platform for investigating the interplay between its constituent elements in complex crystalline environments.
Key Properties
Cross-validated computational properties for K12P4Se16, 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 K12P4Se16, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 1.69 | 0.0000 | -3.947 | 3.10 |
| — | — | — | — | — | 2.98 |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
Frequently Asked Questions
Common questions about K12P4Se16, answered from cross-validated data.
What is K12P4Se16?
K12P4Se16 is a thermodynamically stable semiconducting compound containing potassium, phosphorus, and selenium.
What is the band gap of K12P4Se16?
Is K12P4Se16 a metal, semiconductor, or insulator?
Is K12P4Se16 thermodynamically stable?
What is the crystal structure of K12P4Se16?
What is the density of K12P4Se16?
How many polymorphs of K12P4Se16 are known?
What elements does K12P4Se16 contain?
Where does the data for K12P4Se16 come from?
How It Compares
As a thermodynamically stable semiconductor, K12P4Se16 serves as a representative example of how alkali metal chalcogenophosphates can form complex, ordered structures. While it currently stands as a unique entry in this specific compositional space, it exemplifies the structural diversity found in similar ternary and quaternary chalcogenide systems that are frequently explored for their tunable electronic properties.
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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