Li4SeO5
Li4SeO5 is a thermodynamically stable, semiconducting lithium oxide compound used in materials science research.
About Li4SeO5
Li4SeO5 is a thermodynamically stable lithium oxide that occupies a position on the convex hull, indicating significant structural robustness. As a semiconducting material within the lithium oxide family, it represents a specialized composition that contributes to the diversity of lithium-based inorganic chemistry.
Its existence across multiple structural databases highlights its importance in fundamental materials research. This compound serves as a model for understanding how selenium integration influences the electronic and thermodynamic landscape of lithium-rich oxide systems.
Key Properties
Cross-validated computational properties for Li4SeO5, 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 Li4SeO5. 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 Li4SeO5, 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. |
|---|---|---|---|---|---|
| — | — | 2.74 | 0.0000 | -1.814 | — |
| C2/c (No. 15) | monoclinic | 2.66 | 0.0000 | -1.747 | — |
| C2/c (No. 15) | monoclinic | 2.44 | 0.0000 | -5.538 | 3.25 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.23 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.05 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.15 |
Applications
Where Li4SeO5 is used.
Frequently Asked Questions
Common questions about Li4SeO5, answered from cross-validated data.
What is Li4SeO5?
Li4SeO5 is a thermodynamically stable, semiconducting lithium oxide compound used in materials science research.
What is Li4SeO5 used for?
What is the band gap of Li4SeO5?
Is Li4SeO5 a metal, semiconductor, or insulator?
Is Li4SeO5 thermodynamically stable?
What is the crystal structure of Li4SeO5?
How many polymorphs of Li4SeO5 are known?
What elements does Li4SeO5 contain?
Where does the data for Li4SeO5 come from?
How It Compares
Within the lithium oxides class.
Unlike the widely utilized cathode materials LiCoO2 and LiMn2O4, which are characterized by their electrochemical activity in battery systems, Li4SeO5 serves as a more specialized member of the lithium oxide class. While compounds like Li2O represent the fundamental binary oxide, Li4SeO5 demonstrates the complex structural possibilities that arise when incorporating selenium into the lithium-oxygen framework.
Related Compounds
Other Lithium Oxides in the database.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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