Al2ZnS4
Al2ZnS4 is a thermodynamically stable, wide-band-gap insulating sulfide compound.
About Al2ZnS4
Al2ZnS4 is a complex sulfide material that exists as a thermodynamically stable phase on the convex hull. Its electronic structure is characterized by a wide band gap, classifying it as an insulating material with significant potential for specialized optical or electronic applications.
Due to its structural complexity and stability, this compound has garnered considerable interest in computational materials databases. Its ability to maintain a stable configuration makes it a compelling subject for researchers investigating the properties of ternary and quaternary sulfide systems.
Key Properties
Cross-validated computational properties for Al2ZnS4, 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 Al2ZnS4. 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 Al2ZnS4, 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. |
|---|---|---|---|---|---|
| — | — | 2.62 | 0.0000 | -1.182 | — |
| Fd-3m (No. 227) | cubic | 2.60 | 0.0000 | -1.166 | — |
| Fd-3m (No. 227) | cubic | 2.49 | 0.0000 | -8.978 | 3.28 |
| I-4 (No. 82) | tetragonal | 3.10 | 0.0008 | -8.977 | 2.82 |
| I-4 (No. 82) | tetragonal | 3.26 | 0.0045 | -1.161 | — |
| — | — | 3.19 | 0.0055 | -1.177 | — |
| Pmn21 (No. 31) | orthorhombic | 2.96 | 0.0134 | -8.964 | 2.73 |
| Pm (No. 6) | monoclinic | 1.83 | 0.0551 | -1.111 | — |
| Pm (No. 6) | monoclinic | 1.75 | 0.0600 | -8.918 | 2.73 |
| Pnma (No. 62) | orthorhombic | 2.63 | 0.0919 | -8.886 | 3.09 |
| R-3m (No. 166) | trigonal | 1.68 | 0.1071 | -1.059 | — |
| P3m1 (No. 156) | trigonal | 0.45 | 0.1115 | -8.866 | 2.92 |
Applications
Where Al2ZnS4 is used.
Frequently Asked Questions
Common questions about Al2ZnS4, answered from cross-validated data.
What is Al2ZnS4?
Al2ZnS4 is a thermodynamically stable, wide-band-gap insulating sulfide compound.
What is Al2ZnS4 used for?
What is the band gap of Al2ZnS4?
Is Al2ZnS4 a metal, semiconductor, or insulator?
Is Al2ZnS4 thermodynamically stable?
What is the crystal structure of Al2ZnS4?
How many polymorphs of Al2ZnS4 are known?
What elements does Al2ZnS4 contain?
Where does the data for Al2ZnS4 come from?
How It Compares
As a distinct sulfide compound, Al2ZnS4 represents a specialized structural configuration within the broader landscape of aluminum-zinc-sulfur materials. Unlike more common binary sulfides, this compound offers a unique lattice arrangement that is thermodynamically robust, providing a stable platform for exploring the interplay between its constituent elements.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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