LiInSe2
LiInSe2 is a stable, semiconducting ternary compound consisting of lithium, indium, and selenium.
About LiInSe2
LiInSe2 is a semiconducting ternary compound composed of lithium, indium, and selenium. As a thermodynamically stable material residing on the convex hull, it exhibits robust structural integrity that makes it a subject of significant interest for solid-state research.
Its electronic character allows for specialized interactions within the semiconductor regime. The material is characterized by a high degree of structural diversity, supported by extensive data across multiple crystallographic databases, which facilitates its investigation for potential use in high-performance electronic devices.
Key Properties
Cross-validated computational properties for LiInSe2, 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 LiInSe2. 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 LiInSe2, 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. |
|---|---|---|---|---|---|
| I-42d (No. 122) | tetragonal | 1.58 | 0.0000 | -0.897 | — |
| I-42d (No. 122) | tetragonal | 1.57 | 0.0000 | -14.454 | 4.41 |
| — | — | 1.67 | 0.0002 | -0.887 | — |
| Pna21 (No. 33) | orthorhombic | 1.62 | 0.0008 | -14.453 | 4.40 |
| — | — | 1.88 | 0.0012 | -0.886 | — |
| Pna21 (No. 33) | orthorhombic | 1.62 | 0.0027 | -0.894 | — |
| R-3m (No. 166) | trigonal | 0.78 | 0.0571 | -0.840 | — |
| — | — | 1.17 | 0.0807 | -0.807 | — |
| R-3m (No. 166) | trigonal | 0.84 | 0.0818 | -14.372 | 5.24 |
| I41/amd (No. 141) | tetragonal | 0.31 | 0.0929 | -0.804 | — |
| I41/amd (No. 141) | tetragonal | 0.39 | 0.1149 | -14.339 | 5.15 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.1290 | -0.768 | — |
Applications
Where LiInSe2 is used.
Frequently Asked Questions
Common questions about LiInSe2, answered from cross-validated data.
What is LiInSe2?
LiInSe2 is a stable, semiconducting ternary compound consisting of lithium, indium, and selenium.
What is LiInSe2 used for?
What is the band gap of LiInSe2?
Is LiInSe2 a metal, semiconductor, or insulator?
Is LiInSe2 thermodynamically stable?
What is the crystal structure of LiInSe2?
What is the density of LiInSe2?
How many polymorphs of LiInSe2 are known?
What elements does LiInSe2 contain?
Where does the data for LiInSe2 come from?
How It Compares
As a distinct member of the lithium-indium-selenide family, LiInSe2 represents a stable configuration within its chemical space. While it does not share its class with other explicitly listed compounds, its stability and semiconducting nature position it as a foundational material for exploring ternary chalcogenide systems in advanced technology.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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