Al2Zn2S5
Al2Zn2S5 is a wide-gap insulating sulfide that shows potential for synthesis due to its favorable thermodynamic stability.
About Al2Zn2S5
Al2Zn2S5 is an insulating ternary sulfide composed of aluminum, zinc, and sulfur. As a wide-gap material, it is characterized by its electronic properties that make it a subject of interest for fundamental structural research within the sulfide family.
Given its near-hull thermodynamic stability, this compound is considered a promising candidate for experimental synthesis. The existence of multiple reported structural variations across databases underscores its complexity and the ongoing interest in mapping its potential phases.
Key Properties
Cross-validated computational properties for Al2Zn2S5, aggregated across 2 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 Al2Zn2S5. 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 Al2Zn2S5, 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 (No. 4) | monoclinic | 3.74 | 0.0127 | -9.067 | 3.07 |
| P21 (No. 4) | monoclinic | 2.95 | 0.0185 | -1.085 | — |
| P63mc (No. 186) | hexagonal | 0.03 | 0.1130 | -8.966 | 3.18 |
| R3m (No. 160) | trigonal | 0.04 | 0.1160 | -8.963 | 3.18 |
| P-3m1 (No. 164) | trigonal | 0.99 | 0.1531 | -8.926 | 3.24 |
| R-3m (No. 166) | trigonal | 1.12 | 0.1575 | -8.922 | 3.25 |
| P63/mmc (No. 194) | hexagonal | 1.54 | 0.1577 | -8.922 | 3.22 |
| P21 (No. 4) | monoclinic | — | — | — | 2.98 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 3.34 |
| P-3m1 (No. 164) | trigonal | — | — | — | 3.30 |
| P63mc (No. 186) | hexagonal | — | — | — | 3.31 |
| P-3m1 (No. 164) | trigonal | — | — | — | 3.24 |
Applications
Where Al2Zn2S5 is used.
Frequently Asked Questions
Common questions about Al2Zn2S5, answered from cross-validated data.
What is Al2Zn2S5?
Al2Zn2S5 is a wide-gap insulating sulfide that shows potential for synthesis due to its favorable thermodynamic stability.
What is Al2Zn2S5 used for?
What is the band gap of Al2Zn2S5?
Is Al2Zn2S5 a metal, semiconductor, or insulator?
Is Al2Zn2S5 thermodynamically stable?
What is the crystal structure of Al2Zn2S5?
What is the density of Al2Zn2S5?
How many polymorphs of Al2Zn2S5 are known?
What elements does Al2Zn2S5 contain?
Where does the data for Al2Zn2S5 come from?
How It Compares
As a unique ternary sulfide, Al2Zn2S5 occupies a distinct position in materials research. While it lacks direct siblings in this specific classification, its structural diversity and proximity to thermodynamic stability distinguish it as a notable subject for those exploring new wide-gap chalcogenide semiconductors.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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