Cr3Se
Cr3Se is a metallic chromium selenide compound that exists as a metastable phase in the chromium-selenium material system.
About Cr3Se
Cr3Se is a metallic chromium-based selenide that exhibits complex structural behavior. As a compound characterized by its metallic electronic nature, it represents an interesting subject for studying transition metal chalcogenide interactions. Its existence across multiple databases highlights its prominence in computational research despite its metastable state.
Because it resides above the thermodynamic hull, Cr3Se is considered a metastable phase. This status makes it a compelling target for researchers investigating synthesis pathways and the stabilization of non-equilibrium materials in the broader family of chromium selenides.
Key Properties
Cross-validated computational properties for Cr3Se, 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.
Reported Structures
Lowest-energy structures reported for Cr3Se, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.5798 | -7.872 | 7.85 |
| P1 (No. 1) | Triclinic | — | — | — | 6.25 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.45 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.02 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.94 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.78 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.94 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.94 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 6.35 |
| P2 (No. 3) | Monoclinic | — | — | — | 6.17 |
| P2 (No. 3) | Monoclinic | — | — | — | 5.30 |
| — | — | — | — | — | 7.66 |
Frequently Asked Questions
Common questions about Cr3Se, answered from cross-validated data.
What is Cr3Se?
Cr3Se is a metallic chromium selenide compound that exists as a metastable phase in the chromium-selenium material system.
What is the band gap of Cr3Se?
Is Cr3Se a metal, semiconductor, or insulator?
Is Cr3Se thermodynamically stable?
What is the crystal structure of Cr3Se?
What is the density of Cr3Se?
How many polymorphs of Cr3Se are known?
What elements does Cr3Se contain?
Where does the data for Cr3Se come from?
How It Compares
As a unique metallic phase within the chromium-selenium system, Cr3Se serves as a critical reference point for understanding the structural diversity of transition metal chalcogenides. It occupies a distinct position in the phase space, offering insights into how chromium and selenium atoms arrange themselves outside of the most stable configurations.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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