KPSe6
KPSe6 is a thermodynamically stable, semiconducting ternary compound composed of potassium, phosphorus, and selenium.
About KPSe6
KPSe6 is a ternary compound consisting of potassium, phosphorus, and selenium. As a thermodynamically stable material located on the convex hull, it represents a robust phase within its chemical system, offering reliable structural integrity for experimental investigation. Its electronic character is defined as semiconducting, making it a subject of interest for researchers exploring new functional materials with tunable electronic properties. The existence of multiple reported structures across various databases highlights its structural complexity and the significant attention it has received in the scientific community. This compound serves as a valuable building block for understanding the interplay between alkali metals, pnictogens, and chalcogens in solid-state chemistry.
Key Properties
Cross-validated computational properties for KPSe6, aggregated across 5 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 KPSe6. 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 KPSe6, 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. |
|---|---|---|---|---|---|
| Pca21 (No. 29) | orthorhombic | 1.88 | 0.0000 | -4.122 | 3.83 |
| — | — | 1.88 | 0.0000 | -0.370 | — |
| Pca21 (No. 29) | orthorhombic | 1.58 | 0.0000 | -0.349 | — |
| Pca21 (No. 29) | orthorhombic | — | — | — | 4.10 |
| Pca21 (No. 29) | orthorhombic | — | — | — | 3.67 |
Frequently Asked Questions
Common questions about KPSe6, answered from cross-validated data.
What is KPSe6?
KPSe6 is a thermodynamically stable, semiconducting ternary compound composed of potassium, phosphorus, and selenium.
What is the band gap of KPSe6?
Is KPSe6 a metal, semiconductor, or insulator?
Is KPSe6 thermodynamically stable?
What is the crystal structure of KPSe6?
What is the density of KPSe6?
How many polymorphs of KPSe6 are known?
What elements does KPSe6 contain?
Where does the data for KPSe6 come from?
How It Compares
As a distinct ternary phase, KPSe6 occupies a unique position in the landscape of potassium-phosphorus-selenium materials. While it lacks direct structural siblings in this specific grouping, its stability on the convex hull distinguishes it as a preferred candidate for synthesis compared to more metastable phases in the same chemical space.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
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