Al2Zn2S5
This compound is a complex sulfide material consisting of aluminum, zinc, and sulfur. It is primarily studied in materials science research for its potential semiconducting properties and structural characteristics within the broader family of metal chalcogenides.
AlSZn
Overview
Key Properties
Cross-validated computational properties for Al2Zn2S5, 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.
0.03–3.56 eV
Range across DFT structures
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.
0.013 eV/atom
Best (lowest) across sources
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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
19
3 databases, 6 space groups
Crystallography
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 | 3.56 | 0.0127 | -9.067 | 3.07 |
| 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) | — | — | — | — | — |
| P21 (No. 4) | Monoclinic | — | — | — | 2.98 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 3.30 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 3.34 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 3.24 |
| P63mc (No. 186) | Hexagonal | — | — | — | 3.27 |
Uses
Applications
Where Al2Zn2S5 is used.
Materials science researchSemiconductor development studiesSolid-state chemistry investigations
Reference
Frequently Asked Questions
Common questions about Al2Zn2S5, answered from cross-validated data.
What is Al2Zn2S5?
This compound is a complex sulfide material consisting of aluminum, zinc, and sulfur. It is primarily studied in materials science research for its potential semiconducting properties and structural characteristics within the broader family of metal chalcogenides.
More questions
What is Al2Zn2S5 used for?
Al2Zn2S5 is used in materials science research, semiconductor development studies, and solid-state chemistry investigations.
What is the band gap of Al2Zn2S5?
Al2Zn2S5 has a DFT-computed band gap of 0.03–3.56 eV across 19 reported structures.
Is Al2Zn2S5 a metal, semiconductor, or insulator?
With a wide band gap up to 3.56 eV it is an insulator / wide-band-gap material.
Is Al2Zn2S5 thermodynamically stable?
Al2Zn2S5 has a lowest energy above hull of 0.013 eV/atom (near hull (likely stable)).
What is the crystal structure of Al2Zn2S5?
The lowest-energy reported polymorph of Al2Zn2S5 is monoclinic symmetry, space group P21 (No. 4).
What is the density of Al2Zn2S5?
The computed density of the ground-state structure of Al2Zn2S5 is 3.07 g/cm³.
How many polymorphs of Al2Zn2S5 are known?
19 structures of Al2Zn2S5 are reported across 3 databases, spanning 6 distinct space groups.
What elements does Al2Zn2S5 contain?
Al2Zn2S5 contains Al, S, and Zn (3 elements).
Where does the data for Al2Zn2S5 come from?
Al2Zn2S5 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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