ZrSO
ZrSO is a thermodynamically stable, semiconducting zirconium sulfur oxide material.
About ZrSO
ZrSO is a distinct inorganic compound composed of zirconium, sulfur, and oxygen. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement that is highly favorable under standard conditions.
This material exhibits semiconducting electronic character, making it a subject of significant interest for researchers investigating new electronic and optoelectronic components. With numerous reported structures across multiple databases, it is a well-documented material within its compositional space.
Key Properties
Cross-validated computational properties for ZrSO, 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 ZrSO. 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 ZrSO, 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. |
|---|---|---|---|---|---|
| P213 (No. 198) | cubic | 2.45 | 0.0000 | -2.730 | — |
| P213 (No. 198) | cubic | 2.42 | 0.0000 | -8.725 | 4.94 |
| — | — | 2.71 | 0.0007 | -2.689 | — |
| P4/nmm (No. 129) | tetragonal | 0.91 | 0.0050 | -2.725 | — |
| P4/nmm (No. 129) | tetragonal | 0.96 | 0.0097 | -2.720 | — |
| P4/nmm (No. 129) | tetragonal | 0.80 | 0.0257 | -8.699 | 5.62 |
| — | — | 1.05 | 0.0259 | -2.663 | — |
| — | — | 0.00 | 0.3751 | -2.314 | — |
| Cm (No. 8) | monoclinic | — | — | — | 4.49 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.17 |
| P-1 (No. 2) | triclinic | — | — | — | 3.90 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.15 |
Applications
Where ZrSO is used.
Frequently Asked Questions
Common questions about ZrSO, answered from cross-validated data.
What is ZrSO?
ZrSO is a thermodynamically stable, semiconducting zirconium sulfur oxide material.
What is ZrSO used for?
What is the band gap of ZrSO?
Is ZrSO a metal, semiconductor, or insulator?
Is ZrSO thermodynamically stable?
What is the crystal structure of ZrSO?
How many polymorphs of ZrSO are known?
What elements does ZrSO contain?
Where does the data for ZrSO come from?
How It Compares
As a unique ternary compound, ZrSO serves as a foundational reference point for zirconium-based chalcogenide-oxides, representing a stable equilibrium phase that informs the broader study of similar complex inorganic systems.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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