Lu2Se3
Lu2Se3 is a stable semiconducting compound composed of lutetium and selenium that is frequently studied for its diverse structural configurations.
About Lu2Se3
Lu2Se3 is a binary chalcogenide that exists as a thermodynamically stable phase, sitting directly on the convex hull. Its electronic character is defined by semiconducting behavior, making it a subject of interest for fundamental studies in rare-earth selenide systems.
With numerous reported structures across major materials databases, this compound demonstrates significant structural diversity. It serves as a key reference point for understanding the bonding and lattice arrangements of heavy rare-earth elements combined with selenium.
Key Properties
Cross-validated computational properties for Lu2Se3, 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 Lu2Se3. 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 Lu2Se3, 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. |
|---|---|---|---|---|---|
| — | — | 1.36 | 0.0000 | -1.858 | — |
| Fddd (No. 70) | orthorhombic | 1.34 | 0.0000 | -25.967 | 7.26 |
| — | — | 1.35 | 0.0027 | -1.855 | — |
| — | — | 0.49 | 0.0731 | -1.785 | — |
| I-42d (No. 122) | tetragonal | 1.75 | 0.1104 | -25.857 | 8.25 |
| Cmmm (No. 65) | orthorhombic | — | — | — | 7.32 |
| Immm (No. 71) | orthorhombic | — | — | — | 12.39 |
| Cmmm (No. 65) | orthorhombic | — | — | — | 7.19 |
| P4mm (No. 99) | tetragonal | — | — | — | 6.78 |
| Fddd (No. 70) | orthorhombic | — | — | — | 7.27 |
| C2/m (No. 12) | monoclinic | — | — | — | — |
| Cmmm (No. 65) | orthorhombic | — | — | — | 7.31 |
Applications
Where Lu2Se3 is used.
Frequently Asked Questions
Common questions about Lu2Se3, answered from cross-validated data.
What is Lu2Se3?
Lu2Se3 is a stable semiconducting compound composed of lutetium and selenium that is frequently studied for its diverse structural configurations.
What is Lu2Se3 used for?
What is the band gap of Lu2Se3?
Is Lu2Se3 a metal, semiconductor, or insulator?
Is Lu2Se3 thermodynamically stable?
What is the crystal structure of Lu2Se3?
What is the density of Lu2Se3?
How many polymorphs of Lu2Se3 are known?
What elements does Lu2Se3 contain?
Where does the data for Lu2Se3 come from?
How It Compares
As a stable binary semiconductor, Lu2Se3 represents a well-defined endpoint in the rare-earth chalcogenide family. It serves as a foundational material for investigating how lanthanide contraction influences the structural stability and electronic properties of these complex inorganic systems.
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)
- 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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