MgCl6
MgCl6 is an unstable, semimetallic magnesium-chlorine compound characterized by its complex structural variety.
About MgCl6
MgCl6 is a magnesium-chlorine species that exhibits near-zero-gap electronic behavior, placing it in the semimetallic regime. Its structural complexity is evidenced by multiple reported configurations across crystallographic databases, reflecting a diverse landscape of potential atomic arrangements.
Due to its position above the thermodynamic hull, this compound is considered inherently unstable under standard conditions. Its electronic character and energetic profile make it a subject of interest for fundamental studies into high-coordination magnesium systems and unconventional bonding environments.
Key Properties
Cross-validated computational properties for MgCl6, aggregated across 2 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 MgCl6, 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. |
|---|---|---|---|---|---|
| Cmmm (No. 65) | orthorhombic | 0.07 | 0.5106 | -2.273 | 0.10 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.69 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.73 |
| P1 (No. 1) | Triclinic | — | — | — | 1.80 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.89 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.25 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.56 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.55 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.54 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.41 |
| R-3m (No. 166) | Trigonal | — | — | — | 2.07 |
| R-3m (No. 166) | Trigonal | — | — | — | 1.97 |
Frequently Asked Questions
Common questions about MgCl6, answered from cross-validated data.
What is MgCl6?
MgCl6 is an unstable, semimetallic magnesium-chlorine compound characterized by its complex structural variety.
What is the band gap of MgCl6?
Is MgCl6 a metal, semiconductor, or insulator?
Is MgCl6 thermodynamically stable?
What is the crystal structure of MgCl6?
What is the density of MgCl6?
How many polymorphs of MgCl6 are known?
What elements does MgCl6 contain?
Where does the data for MgCl6 come from?
How It Compares
As a unique magnesium-chloride species, MgCl6 represents an unconventional stoichiometry that deviates from the common, highly stable magnesium chloride salts. It serves as a distinct case study for exploring the limits of coordination chemistry in simple binary systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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