KPSe3
KPSe3 is a stable, semiconducting ternary compound consisting of potassium, phosphorus, and selenium.
About KPSe3
KPSe3 is a ternary compound composed of potassium, phosphorus, and selenium. As a thermodynamically stable material situated on the convex hull, it represents a robust phase within its chemical system, offering a reliable structural foundation for study.
This material exhibits semiconducting electronic character, making it an interesting candidate for investigation in electronic and optoelectronic applications. Its stability suggests potential for synthesis and integration into various material science workflows.
Key Properties
Cross-validated computational properties for KPSe3, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of KPSe3. 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 KPSe3, 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. |
|---|---|---|---|---|---|
| P31 (No. 144) | trigonal | 1.42 | 0.0000 | -4.207 | 3.28 |
| P3121 (No. 152) | trigonal | 1.31 | 0.0020 | -4.205 | 3.49 |
| No. 0 | unknown | — | — | — | 0.59 |
| No. 0 | unknown | — | — | — | 1.19 |
| — | — | — | — | — | — |
Applications
Where KPSe3 is used.
Frequently Asked Questions
Common questions about KPSe3, answered from cross-validated data.
What is KPSe3?
KPSe3 is a stable, semiconducting ternary compound consisting of potassium, phosphorus, and selenium.
What is KPSe3 used for?
What is the band gap of KPSe3?
Is KPSe3 a metal, semiconductor, or insulator?
Is KPSe3 thermodynamically stable?
What is the crystal structure of KPSe3?
What is the density of KPSe3?
How many polymorphs of KPSe3 are known?
What elements does KPSe3 contain?
Where does the data for KPSe3 come from?
How It Compares
As a distinct ternary phase, KPSe3 occupies a unique position in its chemical space. Without direct structural siblings in this specific class, it serves as a primary reference point for understanding the interplay between alkali metals, pnictogens, and chalcogens in stable semiconducting configurations.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- alexandria — Data from alexandria.
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