AsSeI
AsSeI is a stable, semiconducting ternary compound consisting of arsenic, selenium, and iodine.
About AsSeI
AsSeI is a distinct ternary compound composed of arsenic, selenium, and iodine. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that maintains structural integrity under standard conditions.
This material exhibits semiconducting electronic behavior, making it an interesting candidate for specialized optoelectronic or sensing applications. Its multi-element composition allows for complex bonding environments that are characteristic of chalcogenide-halide systems.
Key Properties
Cross-validated computational properties for AsSeI, 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 AsSeI. 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 AsSeI, 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. |
|---|---|---|---|---|---|
| — | — | 1.28 | 0.0000 | -0.252 | — |
| C2/m (No. 12) | monoclinic | 1.08 | 0.0000 | -0.189 | — |
| P21/c (No. 14) | monoclinic | 1.20 | 0.0139 | -0.175 | — |
| — | — | 1.32 | 0.0237 | -0.228 | — |
| — | — | 1.18 | 0.0284 | -0.223 | — |
| — | — | 0.00 | 0.0672 | -0.185 | — |
| P21/c (No. 14) | monoclinic | 1.23 | 0.1546 | -3.524 | 4.70 |
| P4mm (No. 99) | tetragonal | 0.01 | 1.7271 | 1.538 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 5.16 |
| P-1 (No. 2) | triclinic | — | — | — | 4.94 |
| P-1 (No. 2) | triclinic | — | — | — | 3.24 |
| P1 (No. 1) | triclinic | — | — | — | 7.64 |
Applications
Where AsSeI is used.
Frequently Asked Questions
Common questions about AsSeI, answered from cross-validated data.
What is AsSeI?
AsSeI is a stable, semiconducting ternary compound consisting of arsenic, selenium, and iodine.
What is AsSeI used for?
What is the band gap of AsSeI?
Is AsSeI a metal, semiconductor, or insulator?
Is AsSeI thermodynamically stable?
What is the crystal structure of AsSeI?
How many polymorphs of AsSeI are known?
What elements does AsSeI contain?
Where does the data for AsSeI come from?
How It Compares
As a unique ternary compound, AsSeI serves as a foundational example of how integrating halogens into arsenic-chalcogenide frameworks can yield stable, semiconducting materials with distinct electronic properties.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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