In3AsSe3
In3AsSe3 is a semiconducting indium arsenic selenide compound that is considered thermodynamically stable and a candidate for experimental synthesis.
About In3AsSe3
In3AsSe3 is a ternary semiconducting compound composed of indium, arsenic, and selenium. Its electronic properties and structural configuration make it a subject of interest for researchers investigating complex chalcogenide systems for potential optoelectronic applications.
As a near-hull material, it is considered thermodynamically stable and likely synthesizable under controlled laboratory conditions. The existence of multiple reported structures across various databases underscores its significance as a versatile candidate in materials discovery.
Key Properties
Cross-validated computational properties for In3AsSe3, 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 In3AsSe3. 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 In3AsSe3, 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. |
|---|---|---|---|---|---|
| Cm (No. 8) | monoclinic | 0.00 | 0.0137 | -18.499 | 4.94 |
| Pmn21 (No. 31) | orthorhombic | 0.10 | 0.0194 | -18.493 | 4.90 |
| Pmn21 (No. 31) | orthorhombic | 0.02 | 0.0250 | -0.411 | — |
| — | — | 0.00 | 0.2348 | -0.217 | — |
| Cm (No. 8) | monoclinic | — | — | — | 5.20 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 5.15 |
| Cm (No. 8) | monoclinic | — | — | — | 5.11 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 4.90 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 5.07 |
| Cm (No. 8) | monoclinic | — | — | — | 4.94 |
Applications
Where In3AsSe3 is used.
Frequently Asked Questions
Common questions about In3AsSe3, answered from cross-validated data.
What is In3AsSe3?
In3AsSe3 is a semiconducting indium arsenic selenide compound that is considered thermodynamically stable and a candidate for experimental synthesis.
What is In3AsSe3 used for?
What is the band gap of In3AsSe3?
Is In3AsSe3 a metal, semiconductor, or insulator?
Is In3AsSe3 thermodynamically stable?
What is the crystal structure of In3AsSe3?
What is the density of In3AsSe3?
How many polymorphs of In3AsSe3 are known?
What elements does In3AsSe3 contain?
Where does the data for In3AsSe3 come from?
How It Compares
As a unique ternary phase, In3AsSe3 occupies a distinct position in the landscape of indium-based chalcogenides, serving as a representative example of how complex stoichiometry influences semiconducting behavior in the absence of more common binary or quaternary analogs.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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