CrSe2
CrSe2 is a thermodynamically stable, metallic chromium selenide that serves as a key subject for research into the electronic properties of transition metal compounds.
About CrSe2
CrSe2 is a metallic inorganic compound composed of chromium and selenium. As a thermodynamically stable phase located on the convex hull, it represents a robust structural configuration that has attracted significant attention in materials science research. Its metallic nature distinguishes it from many semiconducting chalcogenides, making it a subject of interest for fundamental electronic studies. The compound is supported by a wealth of structural data, with numerous reported configurations across major databases, highlighting its significance in the field of transition metal dichalcogenides and related systems. Its stability and electronic behavior make it a valuable candidate for exploring complex physical phenomena in condensed matter physics.
Key Properties
Cross-validated computational properties for CrSe2, 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 CrSe2. 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 CrSe2, 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. |
|---|---|---|---|---|---|
| — | — | 0.90 | 0.0000 | -0.484 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0000 | -0.479 | — |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0000 | -6.317 | 5.60 |
| — | — | 0.92 | 0.0007 | -0.484 | — |
| — | — | 0.71 | 0.0046 | -0.480 | — |
| — | — | 0.62 | 0.0071 | -0.477 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0154 | -6.301 | 2.87 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0155 | -0.464 | — |
| F-43m (No. 216) | cubic | 0.00 | 0.0246 | -6.292 | 5.41 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0267 | -6.290 | 5.48 |
| — | — | 0.00 | 0.0292 | -0.455 | — |
| — | — | 0.00 | 0.0372 | -0.447 | — |
Applications
Where CrSe2 is used.
Frequently Asked Questions
Common questions about CrSe2, answered from cross-validated data.
What is CrSe2?
CrSe2 is a thermodynamically stable, metallic chromium selenide that serves as a key subject for research into the electronic properties of transition metal compounds.
What is CrSe2 used for?
What is the band gap of CrSe2?
Is CrSe2 a metal, semiconductor, or insulator?
Is CrSe2 thermodynamically stable?
What is the crystal structure of CrSe2?
How many polymorphs of CrSe2 are known?
What elements does CrSe2 contain?
Where does the data for CrSe2 come from?
How It Compares
As a stable metallic selenide, CrSe2 serves as a foundational example of chromium-based chalcogenide chemistry. Within the broader landscape of transition metal selenides, it is notable for its thermodynamic robustness, which allows it to maintain its structural integrity across a wide range of experimental conditions.
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)
- 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)
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