ZrCrCuS4
ZrCrCuS4 is a semiconducting quaternary sulfide compound that is considered a viable candidate for laboratory synthesis.
About ZrCrCuS4
ZrCrCuS4 is a quaternary sulfide compound characterized by its semiconducting electronic nature. As a material positioned near the thermodynamic hull, it is considered a promising candidate for experimental synthesis and further structural investigation.
Its complex composition of zirconium, chromium, copper, and sulfur places it within a specialized category of chalcogenides. Researchers study this compound to better understand how transition metal combinations influence charge transport and structural stability in prospective electronic materials.
Key Properties
Cross-validated computational properties for ZrCrCuS4, 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 ZrCrCuS4. 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 ZrCrCuS4, 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. |
|---|---|---|---|---|---|
| Imma (No. 74) | orthorhombic | 0.00 | 0.0000 | -1.087 | — |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0001 | -1.087 | — |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0003 | -1.087 | — |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0016 | -6.807 | 4.18 |
| I212121 (No. 24) | orthorhombic | 0.19 | 0.0026 | -6.806 | 4.19 |
| P2/m (No. 10) | monoclinic | 0.18 | 0.0650 | -6.743 | 4.30 |
| Cm (No. 8) | monoclinic | 0.14 | 0.0692 | -1.018 | — |
| P2/m (No. 10) | monoclinic | 0.00 | 0.0728 | -6.735 | 4.38 |
| P2 (No. 3) | monoclinic | 0.28 | 0.0732 | -6.735 | 4.34 |
| Cm (No. 8) | monoclinic | 0.15 | 0.0776 | -6.731 | 4.39 |
| Ima2 (No. 46) | orthorhombic | 0.00 | 0.1233 | -6.685 | 4.15 |
| Pnma (No. 62) | orthorhombic | 0.91 | 0.1420 | -6.666 | 4.28 |
Applications
Where ZrCrCuS4 is used.
Frequently Asked Questions
Common questions about ZrCrCuS4, answered from cross-validated data.
What is ZrCrCuS4?
ZrCrCuS4 is a semiconducting quaternary sulfide compound that is considered a viable candidate for laboratory synthesis.
What is ZrCrCuS4 used for?
What is the band gap of ZrCrCuS4?
Is ZrCrCuS4 a metal, semiconductor, or insulator?
Is ZrCrCuS4 thermodynamically stable?
What is the crystal structure of ZrCrCuS4?
How many polymorphs of ZrCrCuS4 are known?
What elements does ZrCrCuS4 contain?
Where does the data for ZrCrCuS4 come from?
How It Compares
As a unique quaternary sulfide, ZrCrCuS4 represents a distinct structural configuration within the broader landscape of complex chalcogenides, serving as a focal point for exploring how multi-element integration affects semiconducting behavior.
Data sources & attribution
- 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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