InSe2
InSe2 is a metallic indium selenide compound known for its structural complexity and metastable nature.
About InSe2
InSe2 is a metallic indium selenide compound characterized by a significant degree of structural complexity. Given its status as a metallic phase, it exhibits distinct electronic behavior compared to more common semiconducting chalcogenides, making it a subject of interest for fundamental materials science studies.
Because it resides above the thermodynamic hull, this compound is considered metastable, which presents unique challenges for synthesis and characterization. Its presence across multiple structural databases highlights its role as a notable, albeit elusive, member of the indium-selenium binary system.
Key Properties
Cross-validated computational properties for InSe2, 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.
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 InSe2. 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 InSe2, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.00 | 0.0849 | -0.315 | — |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.1733 | -17.466 | 6.20 |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.1757 | -0.224 | — |
| — | — | 0.00 | 0.6125 | 0.169 | — |
| P1 (No. 1) | triclinic | — | — | — | 6.26 |
| P21 (No. 4) | monoclinic | — | — | — | 5.53 |
| P1 (No. 1) | triclinic | — | — | — | 4.80 |
| P1 (No. 1) | triclinic | — | — | — | 6.52 |
| P-1 (No. 2) | triclinic | — | — | — | 7.82 |
| P-1 (No. 2) | triclinic | — | — | — | 6.08 |
| P-1 (No. 2) | triclinic | — | — | — | 9.40 |
| P-1 (No. 2) | triclinic | — | — | — | 6.55 |
Applications
Where InSe2 is used.
Frequently Asked Questions
Common questions about InSe2, answered from cross-validated data.
What is InSe2?
InSe2 is a metallic indium selenide compound known for its structural complexity and metastable nature.
What is InSe2 used for?
What is the band gap of InSe2?
Is InSe2 a metal, semiconductor, or insulator?
Is InSe2 thermodynamically stable?
What is the crystal structure of InSe2?
What is the density of InSe2?
How many polymorphs of InSe2 are known?
What elements does InSe2 contain?
Where does the data for InSe2 come from?
How It Compares
As a metallic phase within the indium-selenium system, InSe2 occupies a unique niche, differing significantly from the more stable, semiconducting indium selenide variants that dominate the literature. It serves as a prime example of the structural variety possible in metal-chalcogenide systems where multiple atomic arrangements can compete for stability.
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.
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