ZrCrAgS4
ZrCrAgS4 is a semiconducting quaternary sulfide compound that is considered a promising candidate for experimental synthesis due to its favorable thermodynamic stability.
About ZrCrAgS4
ZrCrAgS4 is a complex quaternary sulfide composed of silver, chromium, zirconium, and sulfur. As a semiconducting material, it occupies a unique position in solid-state chemistry, drawing significant attention due to its electronic properties and potential for structural diversity.
Its thermodynamic profile places it near the stability hull, suggesting it is a viable candidate for experimental synthesis. With dozens of reported structural configurations across major databases, it remains a highly investigated subject for those exploring new functional inorganic materials.
Key Properties
Cross-validated computational properties for ZrCrAgS4, 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 ZrCrAgS4. 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 ZrCrAgS4, 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. |
|---|---|---|---|---|---|
| Ima2 (No. 46) | orthorhombic | 0.47 | 0.0083 | -6.571 | 4.32 |
| Imma (No. 74) | orthorhombic | 0.38 | 0.0087 | -6.571 | 4.35 |
| Ima2 (No. 46) | orthorhombic | 0.37 | 0.0111 | -1.019 | — |
| P2 (No. 3) | monoclinic | 0.62 | 0.0235 | -6.556 | 4.39 |
| P2/m (No. 10) | monoclinic | 0.52 | 0.0256 | -6.554 | 4.31 |
| Cm (No. 8) | monoclinic | 0.79 | 0.0273 | -6.552 | 4.42 |
| P2/m (No. 10) | monoclinic | 0.71 | 0.0285 | -6.551 | 4.40 |
| Cm (No. 8) | monoclinic | 0.60 | 0.0295 | -1.000 | — |
| P2/m (No. 10) | monoclinic | 0.17 | 0.0341 | -0.996 | — |
| P1 (No. 1) | triclinic | 0.78 | 0.0472 | -6.532 | 4.29 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.0514 | -6.528 | 4.43 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.0564 | -0.973 | — |
Applications
Where ZrCrAgS4 is used.
Frequently Asked Questions
Common questions about ZrCrAgS4, answered from cross-validated data.
What is ZrCrAgS4?
ZrCrAgS4 is a semiconducting quaternary sulfide compound that is considered a promising candidate for experimental synthesis due to its favorable thermodynamic stability.
What is ZrCrAgS4 used for?
What is the band gap of ZrCrAgS4?
Is ZrCrAgS4 a metal, semiconductor, or insulator?
Is ZrCrAgS4 thermodynamically stable?
What is the crystal structure of ZrCrAgS4?
What is the density of ZrCrAgS4?
How many polymorphs of ZrCrAgS4 are known?
What elements does ZrCrAgS4 contain?
Where does the data for ZrCrAgS4 come from?
How It Compares
As a quaternary sulfide, ZrCrAgS4 represents a specialized class of chalcogenide materials that balance multiple metallic cations within a sulfur framework. Unlike simpler binary or ternary systems, this compound offers a complex structural landscape that allows for fine-tuning of electronic behavior, positioning it as a distinct entry in the field of semiconducting sulfide research.
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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