PSe
PSe is a thermodynamically stable semiconducting compound formed from phosphorus and selenium that exhibits significant structural variety.
About PSe
PSe is a binary semiconductor composed of phosphorus and selenium. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration of these two elements that maintains structural integrity under standard conditions. Its electronic properties make it a subject of interest for researchers investigating chalcogenide-based materials.
With a high degree of data richness, this compound has been documented across numerous structural databases. This extensive cataloging underscores its significance in materials science, providing a foundational reference for those studying the complex bonding arrangements possible between phosphorus and selenium.
Key Properties
Cross-validated computational properties for PSe, 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 PSe. 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 PSe, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 2.24 | 0.0000 | -11.747 | 3.17 |
| — | — | 2.18 | 0.0000 | -0.204 | — |
| P21/c (No. 14) | monoclinic | 1.97 | 0.0000 | -0.045 | — |
| — | — | 0.00 | 0.3938 | 0.190 | — |
| — | — | 0.00 | 0.3942 | 0.190 | — |
| — | — | 0.00 | 0.5935 | 0.390 | — |
| — | — | 0.00 | 0.7183 | 0.514 | — |
| — | — | 0.00 | 0.8044 | 0.600 | — |
| — | — | 0.00 | 0.8055 | 0.602 | — |
| P1 (No. 1) | triclinic | — | — | — | 2.31 |
| P1 (No. 1) | triclinic | — | — | — | 6.63 |
| P1 (No. 1) | triclinic | — | — | — | 3.49 |
Applications
Where PSe is used.
Frequently Asked Questions
Common questions about PSe, answered from cross-validated data.
What is PSe?
PSe is a thermodynamically stable semiconducting compound formed from phosphorus and selenium that exhibits significant structural variety.
What is PSe used for?
What is the band gap of PSe?
Is PSe a metal, semiconductor, or insulator?
Is PSe thermodynamically stable?
What is the crystal structure of PSe?
What is the density of PSe?
How many polymorphs of PSe are known?
What elements does PSe contain?
Where does the data for PSe come from?
How It Compares
As a unique binary system, PSe serves as a critical reference point for understanding the phase space of phosphorus-selenium compounds. It stands as a well-defined, stable material that anchors the study of chalcogenide semiconductors in this chemical family.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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