CrSe
CrSe is a metallic chromium selenide compound known for its structural diversity and metastable thermodynamic character.
About CrSe
CrSe is a metallic compound composed of chromium and selenium. As a metallic material, it lacks a band gap, which distinguishes its electronic behavior from insulating or semiconducting chalcogenides. Its structural complexity is evidenced by a high number of reported configurations across various databases. The compound is characterized as being above the thermodynamic hull, suggesting it is a metastable phase under standard conditions. This inherent instability makes it a subject of significant interest for researchers studying phase transitions and synthetic pathways in transition metal chalcogenides.
Key Properties
Cross-validated computational properties for CrSe, 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 CrSe. 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 CrSe, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.1232 | -0.316 | — |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.1324 | -0.301 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.1368 | -7.113 | 5.74 |
| — | — | 0.00 | 0.1375 | -0.302 | — |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.1388 | -7.111 | 5.52 |
| — | — | 0.00 | 0.1413 | -0.298 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.1602 | -0.273 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.1603 | -0.273 | — |
| — | — | 0.00 | 0.1693 | -0.270 | — |
| — | — | 0.00 | 0.2474 | -0.192 | — |
| — | — | 0.00 | 0.2520 | -0.187 | — |
| — | — | 0.00 | 0.4647 | 0.025 | — |
Applications
Where CrSe is used.
Frequently Asked Questions
Common questions about CrSe, answered from cross-validated data.
What is CrSe?
CrSe is a metallic chromium selenide compound known for its structural diversity and metastable thermodynamic character.
What is CrSe used for?
What is the band gap of CrSe?
Is CrSe a metal, semiconductor, or insulator?
Is CrSe thermodynamically stable?
How many polymorphs of CrSe are known?
What elements does CrSe contain?
Where does the data for CrSe come from?
How It Compares
As a member of the transition metal chalcogenide family, CrSe occupies a unique position due to its metallic nature and metastable state, serving as a critical case study for understanding the stability limits of chromium-based binary 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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