KPSe6
This compound is a complex inorganic material composed of potassium, phosphorus, and selenium. It is primarily studied in academic research settings to explore the structural and electronic properties of chalcogenide-based semiconductors.
KPSe
Overview
Key Properties
Cross-validated computational properties for KPSe6, 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.
1.91 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
4 databases, 2 space groups
Validation
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.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
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 | 1.91 | 0.0000 | -4.122 | 3.83 |
| Pca21 (No. 29) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.03 |
| — | — | — | — | — | — |
Uses
Applications
Where KPSe6 is used.
Solid-state chemistry researchMaterials science experimentationSemiconductor development studies
Reference
Frequently Asked Questions
Common questions about KPSe6, answered from cross-validated data.
What is KPSe6?
This compound is a complex inorganic material composed of potassium, phosphorus, and selenium. It is primarily studied in academic research settings to explore the structural and electronic properties of chalcogenide-based semiconductors.
More questions
What is KPSe6 used for?
KPSe6 is used in solid-state chemistry research, materials science experimentation, and semiconductor development studies.
What is the band gap of KPSe6?
KPSe6 has a DFT-computed band gap of 1.91 eV across 4 reported structures.
Is KPSe6 a metal, semiconductor, or insulator?
With a band gap up to 1.91 eV it is a semiconductor.
Is KPSe6 thermodynamically stable?
Yes — KPSe6 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of KPSe6?
The lowest-energy reported polymorph of KPSe6 is orthorhombic symmetry, space group Pca21 (No. 29).
What is the density of KPSe6?
The computed density of the ground-state structure of KPSe6 is 3.83 g/cm³.
How many polymorphs of KPSe6 are known?
4 structures of KPSe6 are reported across 4 databases, spanning 2 distinct space groups.
What elements does KPSe6 contain?
KPSe6 contains K, P, and Se (3 elements).
Where does the data for KPSe6 come from?
KPSe6 data is cross-referenced from materials_project, jarvis, cod, alexandria.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- 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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