Cr2Se3
Cr2Se3 is a stable metallic chromium selenide characterized by its well-documented structural diversity.
About Cr2Se3
Cr2Se3 is a metallic compound composed of chromium and selenium. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration within its chemical system, making it a subject of significant interest for structural and electronic studies. Its metallic nature suggests potential utility in applications requiring conductive pathways or specific electronic properties. The compound is well-documented, with numerous reported structures across multiple databases, reflecting its prominence in solid-state chemistry research. This extensive data availability facilitates a deeper understanding of its lattice arrangements and physical behavior, providing a foundation for exploring its performance in various technological contexts.
Key Properties
Cross-validated computational properties for Cr2Se3, aggregated across 6 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 Cr2Se3. 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 Cr2Se3, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.00 | 0.0000 | -0.520 | — |
| R-3 (No. 148) | trigonal | 0.00 | 0.0000 | -6.769 | 5.54 |
| — | — | 0.00 | 0.0000 | -0.525 | — |
| P-31c (No. 163) | trigonal | 0.00 | 0.0013 | -6.768 | 5.53 |
| — | — | 0.00 | 0.0044 | -0.520 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.0075 | -6.762 | 5.57 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0123 | -0.508 | — |
| R-3 (No. 148) | trigonal | 0.00 | 0.0125 | -0.508 | — |
| — | — | 0.00 | 0.0181 | -0.507 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.0198 | -6.749 | 5.65 |
| — | — | 0.00 | 0.0316 | -0.493 | — |
| — | — | 0.00 | 0.0598 | -0.465 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting Cr2Se3.
Applications
Where Cr2Se3 is used.
Frequently Asked Questions
Common questions about Cr2Se3, answered from cross-validated data.
What is Cr2Se3?
Cr2Se3 is a stable metallic chromium selenide characterized by its well-documented structural diversity.
What is Cr2Se3 used for?
What is the band gap of Cr2Se3?
Is Cr2Se3 a metal, semiconductor, or insulator?
Is Cr2Se3 thermodynamically stable?
What is the crystal structure of Cr2Se3?
What is the density of Cr2Se3?
How many polymorphs of Cr2Se3 are known?
How is Cr2Se3 synthesized?
What elements does Cr2Se3 contain?
Where does the data for Cr2Se3 come from?
How It Compares
As a thermodynamically stable metallic phase, Cr2Se3 serves as a key reference point for understanding the chromium-selenium system. Its stability and well-characterized structural profile distinguish it as a reliable candidate for further experimental investigation compared to less stable or poorly defined phases in the broader class of transition metal chalcogenides.
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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