La2SO2
La2SO2 is a thermodynamically stable, insulating oxysulfide compound containing lanthanum, sulfur, and oxygen.
About La2SO2
La2SO2 is a distinct inorganic compound composed of lanthanum, sulfur, and oxygen. As a wide-band-gap insulator, it exhibits electronic properties characteristic of materials that resist electrical conduction, making it a subject of interest for specialized dielectric or optical applications.
This material is recognized for its thermodynamic stability, as it resides on the convex hull of its constituent elements. With multiple reported structures across databases, it represents a well-defined phase that offers a stable platform for exploring complex anion chemistry in lanthanum-based systems.
Key Properties
Cross-validated computational properties for La2SO2, 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 La2SO2. 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 La2SO2, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 3.10 | 0.0000 | -3.408 | — |
| P-3m1 (No. 164) | trigonal | 3.06 | 0.0000 | -8.339 | 5.74 |
| — | — | 3.26 | 0.0002 | -3.410 | — |
| — | — | 3.14 | 0.0022 | -3.408 | — |
| — | — | 3.12 | 0.0275 | -3.383 | — |
| — | — | 3.00 | 0.0879 | -3.322 | — |
| — | — | 2.88 | 0.0902 | -3.320 | — |
| — | — | 1.57 | 0.7112 | -2.699 | — |
| — | — | 0.93 | 1.2702 | -2.140 | — |
| P-3m1 (No. 164) | trigonal | — | — | — | 5.76 |
| P-3m1 (No. 164) | trigonal | — | — | — | 5.74 |
| P-3m1 (No. 164) | trigonal | — | — | — | 5.78 |
Synthesis Routes
Literature-extracted synthesis procedures targeting La2SO2.
Applications
Where La2SO2 is used.
Frequently Asked Questions
Common questions about La2SO2, answered from cross-validated data.
What is La2SO2?
La2SO2 is a thermodynamically stable, insulating oxysulfide compound containing lanthanum, sulfur, and oxygen.
What is La2SO2 used for?
What is the band gap of La2SO2?
Is La2SO2 a metal, semiconductor, or insulator?
Is La2SO2 thermodynamically stable?
What is the crystal structure of La2SO2?
How many polymorphs of La2SO2 are known?
How is La2SO2 synthesized?
What elements does La2SO2 contain?
Where does the data for La2SO2 come from?
How It Compares
As a stable, wide-gap insulating phase, La2SO2 serves as a foundational example of how lanthanum-based oxysulfides can maintain structural integrity. It provides a benchmark for understanding the electronic behavior of ternary lanthanum compounds, highlighting the role of oxygen and sulfur coordination in defining the insulating character of the material class.
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)
- 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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