Li2Se
Lithium selenide · Dilithium selenide
Lithium selenide is a binary inorganic compound composed of lithium and selenium. It is primarily utilized as a precursor material in the synthesis of specialized semiconductor materials and as a component in advanced battery research.
LiSe
Overview
Key Properties
Cross-validated computational properties for Lithium selenide, aggregated across 4 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.
2.97 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
38
4 databases, 12 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 2.97 | 0.0000 | -7.813 | 2.92 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.42 |
| Fmmm (No. 69) | Orthorhombic | — | — | — | 3.50 |
| Immm (No. 71) | Orthorhombic | — | — | — | 2.55 |
| P1 (No. 1) | Triclinic | — | — | — | 2.99 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.56 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.35 |
| — | — | — | — | — | 2.24 |
| P1 (No. 1) | Triclinic | — | — | — | 1.89 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.01 |
| C2/m (No. 12) | Monoclinic | — | — | — | 1.97 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.59 |
Uses
Applications
Where Lithium selenide is used.
Semiconductor manufacturingSolid-state battery researchChemical synthesis
Reference
Frequently Asked Questions
Common questions about Lithium selenide, answered from cross-validated data.
What is Li2Se?
Lithium selenide is a binary inorganic compound composed of lithium and selenium. It is primarily utilized as a precursor material in the synthesis of specialized semiconductor materials and as a component in advanced battery research.
More questions
What is Li2Se used for?
Lithium selenide (Li2Se) is used in semiconductor manufacturing, solid-state battery research, and chemical synthesis.
What is the band gap of Li2Se?
Lithium selenide (Li2Se) has a DFT-computed band gap of 2.97 eV across 38 reported structures.
Is Li2Se a metal, semiconductor, or insulator?
With a band gap up to 2.97 eV it is a semiconductor.
Is Li2Se thermodynamically stable?
Yes — Lithium selenide (Li2Se) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Li2Se?
The lowest-energy reported polymorph of Lithium selenide (Li2Se) is cubic symmetry, space group Fm-3m (No. 225).
What is the density of Li2Se?
The computed density of the ground-state structure of Lithium selenide (Li2Se) is 2.92 g/cm³.
How many polymorphs of Li2Se are known?
38 structures of Li2Se are reported across 4 databases, spanning 12 distinct space groups.
What elements does Li2Se contain?
Lithium selenide (Li2Se) contains Li and Se (2 elements).
Where does the data for Li2Se come from?
Li2Se data is cross-referenced from materials_project, mpaloe, omat24, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
Analyze Li2Se in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →