La2SeO2
La2SeO2 is a stable, semiconducting inorganic compound composed of lanthanum, selenium, and oxygen.
About La2SeO2
La2SeO2 is a thermodynamically stable compound that sits securely on the convex hull, indicating robust structural integrity. As a semiconducting material, it possesses electronic properties that make it a subject of interest for researchers investigating new functional inorganic solids. The existence of multiple reported structures across various databases highlights its significance in materials science research. Its unique composition of lanthanum, selenium, and oxygen allows for complex bonding environments that are essential for tailoring electronic behavior in solid-state devices. By balancing these elements, the material achieves a stable configuration that is highly valued for fundamental studies and potential technological integration.
Key Properties
Cross-validated computational properties for La2SeO2, 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 La2SeO2. 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 La2SeO2, 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. |
|---|---|---|---|---|---|
| — | — | 2.61 | 0.0000 | -3.293 | — |
| P-3m1 (No. 164) | trigonal | 2.46 | 0.0000 | -3.315 | — |
| P-3m1 (No. 164) | trigonal | 2.43 | 0.0000 | -8.050 | 6.23 |
| — | — | 2.62 | 0.0121 | -3.280 | — |
| — | — | 2.60 | 0.0155 | -3.277 | — |
| — | — | 2.34 | 0.0164 | -3.276 | — |
| — | — | 0.67 | 1.4488 | -1.844 | — |
| P-3m1 (No. 164) | trigonal | — | — | — | 6.32 |
| P-3m1 (No. 164) | trigonal | — | — | — | 6.23 |
| P-3m1 (No. 164) | trigonal | — | — | — | 6.17 |
| P-3m1 (No. 164) | trigonal | — | — | — | 6.28 |
Applications
Where La2SeO2 is used.
Frequently Asked Questions
Common questions about La2SeO2, answered from cross-validated data.
What is La2SeO2?
La2SeO2 is a stable, semiconducting inorganic compound composed of lanthanum, selenium, and oxygen.
What is La2SeO2 used for?
What is the band gap of La2SeO2?
Is La2SeO2 a metal, semiconductor, or insulator?
Is La2SeO2 thermodynamically stable?
What is the crystal structure of La2SeO2?
How many polymorphs of La2SeO2 are known?
What elements does La2SeO2 contain?
Where does the data for La2SeO2 come from?
How It Compares
As a distinct inorganic compound, La2SeO2 represents a specialized area of study within the broader landscape of lanthanum-based chalcogenide-oxides. While it currently stands as a unique entry in its specific chemical space, its thermodynamic stability provides a reliable foundation for exploring the electronic properties of similar rare-earth oxychalcogenides.
Data sources & attribution
- 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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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