Li2Se
lithium selenide
Lithium selenide is a stable, semiconducting binary compound of lithium and selenium used primarily in materials research.
About lithium selenide
Lithium selenide is a binary inorganic compound that exists as a thermodynamically stable phase on the convex hull. Its semiconducting electronic character makes it an intriguing subject for fundamental studies in solid-state chemistry and materials science.
With a significant number of reported structures across multiple databases, this material serves as a vital reference point for researchers investigating lithium-based chalcogenides. Its stability and predictable structural behavior are essential for understanding phase transitions and ionic transport in energy storage systems.
Key Properties
Cross-validated computational properties for lithium selenide, aggregated across 5 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 Li2Se. 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 Li2Se, 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. |
|---|---|---|---|---|---|
| — | — | 3.31 | 0.0000 | -1.272 | — |
| Fm-3m (No. 225) | cubic | 3.04 | 0.0000 | -1.399 | — |
| Fm-3m (No. 225) | cubic | 2.97 | 0.0000 | -7.813 | 2.92 |
| — | — | 3.24 | 0.0025 | -1.270 | — |
| — | — | 3.18 | 0.0030 | -1.269 | — |
| Fm-3m (No. 225) | cubic | 3.25 | 0.0437 | -1.356 | — |
| — | — | 3.33 | 0.0495 | -1.223 | — |
| — | — | 0.00 | 0.0498 | -1.222 | — |
| — | — | 0.00 | 0.0536 | -1.219 | — |
| — | — | 3.08 | 0.0993 | -1.173 | — |
| — | — | 3.08 | 0.1017 | -1.170 | — |
| — | — | 2.89 | 0.1155 | -1.157 | — |
Applications
Where lithium selenide is used.
Frequently Asked Questions
Common questions about lithium selenide, answered from cross-validated data.
What is Li2Se?
Lithium selenide is a stable, semiconducting binary compound of lithium and selenium used primarily in materials research.
What is Li2Se used for?
What is the band gap of Li2Se?
Is Li2Se a metal, semiconductor, or insulator?
Is Li2Se thermodynamically stable?
What is the crystal structure of Li2Se?
How many polymorphs of Li2Se are known?
What elements does Li2Se contain?
Where does the data for Li2Se come from?
How It Compares
As a binary lithium chalcogenide, lithium selenide occupies a foundational role in the study of lithium-based semiconductors, providing a benchmark for structural stability and electronic behavior within this chemical family.
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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