Ag3PSe4
Ag3PSe4 is a semiconducting ternary silver phosphorus selenide that is considered a promising candidate for experimental synthesis.
About Ag3PSe4
Ag3PSe4 is a complex ternary chalcogenide composed of silver, phosphorus, and selenium. As a semiconducting material, it sits at the intersection of metal-chalcogenide chemistry, offering unique electronic properties derived from its specific atomic arrangement. Its status as a near-hull phase suggests it is a viable candidate for experimental synthesis and further characterization in solid-state laboratories.
Because of its semiconducting nature, this compound is of significant interest for researchers investigating new materials for infrared optics or specialized electronic components. Its structural diversity, evidenced by multiple reported configurations, highlights the flexibility of the silver-phosphorus-selenium system in forming stable or metastable crystalline lattices.
Key Properties
Cross-validated computational properties for Ag3PSe4, 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 Ag3PSe4. 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 Ag3PSe4, 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. |
|---|---|---|---|---|---|
| Pmn21 (No. 31) | orthorhombic | 0.38 | 0.0000 | -0.066 | — |
| — | — | 0.32 | 0.0000 | -0.147 | — |
| Pmn21 (No. 31) | orthorhombic | 0.17 | 0.0000 | -3.828 | 5.61 |
| — | — | 0.00 | 0.0312 | -0.116 | — |
| — | — | 0.00 | 0.3070 | 0.160 | — |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 6.82 |
| I-42m (No. 121) | tetragonal | — | — | — | 5.38 |
Applications
Where Ag3PSe4 is used.
Frequently Asked Questions
Common questions about Ag3PSe4, answered from cross-validated data.
What is Ag3PSe4?
Ag3PSe4 is a semiconducting ternary silver phosphorus selenide that is considered a promising candidate for experimental synthesis.
What is Ag3PSe4 used for?
What is the band gap of Ag3PSe4?
Is Ag3PSe4 a metal, semiconductor, or insulator?
Is Ag3PSe4 thermodynamically stable?
What is the crystal structure of Ag3PSe4?
How many polymorphs of Ag3PSe4 are known?
What elements does Ag3PSe4 contain?
Where does the data for Ag3PSe4 come from?
How It Compares
As a member of the broader family of silver-based chalcogenides, Ag3PSe4 occupies a distinct niche where the inclusion of phosphorus helps tune the electronic landscape. Unlike simpler binary silver selenides, this ternary structure benefits from the covalent character of the phosphorus-selenium framework, which influences its potential for specialized semiconductor applications.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- 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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