ZrSeO
ZrSeO is a metastable semiconducting material containing zirconium, selenium, and oxygen that is studied for its unique structural properties.
About ZrSeO
ZrSeO is a semiconducting compound composed of zirconium, selenium, and oxygen. As a metastable material, it represents a unique structural configuration that is of interest for fundamental studies in solid-state chemistry and materials design. Its electronic properties suggest potential for specialized applications where semiconducting behavior is required. The material is characterized by a diverse structural landscape, with multiple reported configurations documented across scientific databases. This structural variety highlights its complexity and the ongoing interest in understanding its phase stability and synthesis pathways. Researchers investigate such metastable phases to uncover novel physical phenomena that are not accessible in more common, equilibrium-stable materials.
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.
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 ZrSeO. 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 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 | 2.01 | 0.0321 | -2.528 | — |
| — | — | 2.04 | 0.0331 | -2.451 | — |
| P4/nmm (No. 129) | tetragonal | 0.80 | 0.0374 | -2.523 | — |
| — | — | 0.69 | 0.0476 | -2.436 | — |
| P213 (No. 198) | cubic | 1.96 | 0.1927 | -8.200 | 6.06 |
| P4/nmm (No. 129) | tetragonal | 0.60 | 0.2080 | -8.184 | 6.72 |
| — | — | 0.00 | 0.4551 | -2.029 | — |
| P1 (No. 1) | triclinic | — | — | — | 4.67 |
| Pm (No. 6) | monoclinic | — | — | — | 4.29 |
| P2/m (No. 10) | monoclinic | — | — | — | 3.03 |
Applications
Where ZrSeO is used.
Frequently Asked Questions
Common questions about ZrSeO, answered from cross-validated data.
What is ZrSeO?
ZrSeO is a metastable semiconducting material containing zirconium, selenium, and oxygen that is studied for its unique structural properties.
What is ZrSeO used for?
What is the band gap of ZrSeO?
Is ZrSeO a metal, semiconductor, or insulator?
Is ZrSeO thermodynamically stable?
What is the crystal structure of ZrSeO?
How many polymorphs of ZrSeO are known?
What elements does ZrSeO contain?
Where does the data for ZrSeO come from?
How It Compares
As a metastable semiconductor, ZrSeO occupies a distinct niche in materials research, serving as a subject for studying non-equilibrium phase formation and structural diversity in complex chalcogenide-oxide 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)
- 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)
- 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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