ZrSeO
Zirconium selenium oxide is a layered inorganic compound that belongs to the family of oxychalcogenides. It is primarily investigated for its unique electronic and structural properties in materials science research.
OSeZr
Overview
Key Properties
Cross-validated computational properties for ZrSeO, 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.
0.60–1.96 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.
0.035 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
7
3 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for ZrSeO, 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 | 1.96 | 0.0354 | -8.357 | 6.06 |
| P4/nmm (No. 129) | tetragonal | 0.60 | 0.0507 | -8.342 | 6.72 |
| P2/m (No. 10) | Monoclinic | — | — | — | 3.03 |
| Pm (No. 6) | Monoclinic | — | — | — | 4.29 |
| P4/nmm (No. 129) | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 4.67 |
| P213 (No. 198) | — | — | — | — | — |
Uses
Applications
Where ZrSeO is used.
semiconductor researchmaterials science studiesoptoelectronic device development
Reference
Frequently Asked Questions
Common questions about ZrSeO, answered from cross-validated data.
What is ZrSeO?
Zirconium selenium oxide is a layered inorganic compound that belongs to the family of oxychalcogenides. It is primarily investigated for its unique electronic and structural properties in materials science research.
More questions
What is ZrSeO used for?
ZrSeO is used in semiconductor research, materials science studies, and optoelectronic device development.
What is the band gap of ZrSeO?
ZrSeO has a DFT-computed band gap of 0.60–1.96 eV across 7 reported structures.
Is ZrSeO a metal, semiconductor, or insulator?
With a band gap up to 1.96 eV it is a semiconductor.
Is ZrSeO thermodynamically stable?
ZrSeO has a lowest energy above hull of 0.035 eV/atom (metastable).
What is the crystal structure of ZrSeO?
The lowest-energy reported polymorph of ZrSeO is cubic symmetry, space group P213 (No. 198).
What is the density of ZrSeO?
The computed density of the ground-state structure of ZrSeO is 6.06 g/cm³.
How many polymorphs of ZrSeO are known?
7 structures of ZrSeO are reported across 3 databases, spanning 5 distinct space groups.
What elements does ZrSeO contain?
ZrSeO contains O, Se, and Zr (3 elements).
Where does the data for ZrSeO come from?
ZrSeO data is cross-referenced from materials_project, mpaloe, jarvis.
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).
Analyze ZrSeO in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →