ZrSO
Zirconium oxysulfide is a solid-state inorganic compound that has been studied for its potential properties in electronic and optical materials. It is primarily utilized in academic and industrial research settings to explore the behavior of zirconium-based chalcogenides.
OSZr
Overview
Key Properties
Cross-validated computational properties for ZrSO, aggregated across 4 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.
0.80–2.42 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
30
4 databases, 9 space groups
Crystallography
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 | 2.42 | 0.0000 | -8.725 | 4.94 |
| P4/nmm (No. 129) | tetragonal | 0.80 | 0.0257 | -8.699 | 5.62 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 3.19 |
| P4/nmm (No. 129) | — | — | — | — | — |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 5.48 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 5.78 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 5.60 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.49 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.92 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.68 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.36 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.15 |
Uses
Applications
Where ZrSO is used.
Materials science researchSemiconductor development studiesSolid-state chemistry experiments
Reference
Frequently Asked Questions
Common questions about ZrSO, answered from cross-validated data.
What is ZrSO?
Zirconium oxysulfide is a solid-state inorganic compound that has been studied for its potential properties in electronic and optical materials. It is primarily utilized in academic and industrial research settings to explore the behavior of zirconium-based chalcogenides.
More questions
What is ZrSO used for?
ZrSO is used in materials science research, semiconductor development studies, and solid-state chemistry experiments.
What is the band gap of ZrSO?
ZrSO has a DFT-computed band gap of 0.80–2.42 eV across 30 reported structures.
Is ZrSO a metal, semiconductor, or insulator?
With a band gap up to 2.42 eV it is a semiconductor.
Is ZrSO thermodynamically stable?
Yes — ZrSO sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of ZrSO?
The lowest-energy reported polymorph of ZrSO is cubic symmetry, space group P213 (No. 198).
What is the density of ZrSO?
The computed density of the ground-state structure of ZrSO is 4.94 g/cm³.
How many polymorphs of ZrSO are known?
30 structures of ZrSO are reported across 4 databases, spanning 9 distinct space groups.
What elements does ZrSO contain?
ZrSO contains O, S, and Zr (3 elements).
Where does the data for ZrSO come from?
ZrSO data is cross-referenced from materials_project, mpaloe, jarvis, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
Analyze ZrSO in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →