K2PSe3
K2PSe3 is a stable, semiconducting ternary chalcogenide composed of potassium, phosphorus, and selenium.
About K2PSe3
K2PSe3 is a potassium-based phosphorus selenide that exhibits semiconducting electronic behavior. As a thermodynamically stable compound residing on the convex hull, it represents a well-defined phase within the broader landscape of ternary chalcogenide materials.
Its structural integrity and electronic properties make it a subject of interest for researchers investigating new semiconducting materials. The compound serves as a stable building block for exploring complex anionic frameworks in solid-state chemistry.
Key Properties
Cross-validated computational properties for K2PSe3, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of K2PSe3. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for K2PSe3, 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. |
|---|---|---|---|---|---|
| — | — | 2.07 | 0.0000 | -0.872 | — |
| P21/c (No. 14) | monoclinic | 1.97 | 0.0000 | -4.077 | 3.02 |
| P21/c (No. 14) | monoclinic | — | — | — | — |
| P21/c (No. 14) | monoclinic | — | — | — | 3.10 |
Applications
Where K2PSe3 is used.
Frequently Asked Questions
Common questions about K2PSe3, answered from cross-validated data.
What is K2PSe3?
K2PSe3 is a stable, semiconducting ternary chalcogenide composed of potassium, phosphorus, and selenium.
What is K2PSe3 used for?
What is the band gap of K2PSe3?
Is K2PSe3 a metal, semiconductor, or insulator?
Is K2PSe3 thermodynamically stable?
What is the crystal structure of K2PSe3?
What is the density of K2PSe3?
How many polymorphs of K2PSe3 are known?
What elements does K2PSe3 contain?
Where does the data for K2PSe3 come from?
How It Compares
As a distinct ternary chalcogenide, K2PSe3 occupies a stable position in the chemical space of potassium phosphorus selenides, serving as a foundational reference point for understanding the structural and electronic trends within this specific material family.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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