CrMgSe2
CrMgSe2 is a stable, semiconducting ternary chalcogenide compound with multiple known structural phases.
About CrMgSe2
CrMgSe2 is a complex ternary chalcogenide that exists as a thermodynamically stable phase on the convex hull. Its electronic character identifies it as a semiconductor, making it a subject of interest for researchers investigating tunable electronic properties in transition metal-based materials.
The compound is characterized by structural diversity, with multiple reported configurations across crystallographic databases. This structural flexibility suggests potential for optimization in specialized electronic or optoelectronic applications where specific lattice arrangements are required.
Key Properties
Cross-validated computational properties for CrMgSe2, aggregated across 3 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 CrMgSe2, 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. |
|---|---|---|---|---|---|
| Fd-3m (No. 227) | cubic | 0.91 | 0.0008 | -5.988 | 4.42 |
| Fm-3m (No. 225) | — | — | — | — | — |
| — | — | — | — | — | 4.80 |
Applications
Where CrMgSe2 is used.
Frequently Asked Questions
Common questions about CrMgSe2, answered from cross-validated data.
What is CrMgSe2?
CrMgSe2 is a stable, semiconducting ternary chalcogenide compound with multiple known structural phases.
What is CrMgSe2 used for?
What is the band gap of CrMgSe2?
Is CrMgSe2 a metal, semiconductor, or insulator?
Is CrMgSe2 thermodynamically stable?
What is the crystal structure of CrMgSe2?
What is the density of CrMgSe2?
How many polymorphs of CrMgSe2 are known?
What elements does CrMgSe2 contain?
Where does the data for CrMgSe2 come from?
How It Compares
As a ternary selenide, CrMgSe2 represents a distinct structural arrangement within the broader field of transition metal chalcogenides. It serves as a stable building block for materials scientists exploring the intersection of magnetic transition metals and semiconducting chalcogenide frameworks.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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