MgCu6OF11
MgCu6OF11 is a metastable, semimetallic inorganic compound composed of magnesium, copper, oxygen, and fluorine.
About MgCu6OF11
MgCu6OF11 is a complex inorganic compound characterized by its near-zero-gap electronic structure, placing it in the semimetallic regime. Its composition of magnesium, copper, oxygen, and fluorine creates a unique chemical environment that is inherently metastable.
This material is of significant interest for researchers investigating unconventional electronic behaviors in multi-element systems. Its existence within a substantial number of reported structures highlights its relevance as a subject for structural and electronic modeling studies.
Key Properties
Cross-validated computational properties for MgCu6OF11, 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 MgCu6OF11, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 0.00 | 0.0509 | -4.688 | 4.43 |
| P1 (No. 1) | triclinic | 0.00 | 0.0686 | -4.670 | 4.38 |
| P1 (No. 1) | triclinic | 0.00 | 0.0722 | -4.667 | 4.64 |
| P1 (No. 1) | triclinic | 0.00 | 0.0754 | -4.664 | 4.42 |
| P1 (No. 1) | triclinic | 0.00 | 0.0789 | -4.660 | 4.56 |
| P1 (No. 1) | triclinic | 0.00 | 0.0820 | -4.657 | 4.46 |
| P1 (No. 1) | triclinic | 0.00 | 0.0892 | -4.650 | 4.57 |
| P1 (No. 1) | triclinic | 0.00 | 0.0931 | -4.646 | 4.51 |
| P1 (No. 1) | triclinic | 0.02 | 0.0936 | -4.645 | 4.37 |
| P1 (No. 1) | triclinic | 0.00 | 0.0994 | -4.640 | 4.30 |
| P1 (No. 1) | triclinic | 0.00 | 0.1055 | -4.634 | 4.47 |
| P1 (No. 1) | triclinic | 0.00 | 0.1185 | -4.621 | 4.46 |
Applications
Where MgCu6OF11 is used.
Frequently Asked Questions
Common questions about MgCu6OF11, answered from cross-validated data.
What is MgCu6OF11?
MgCu6OF11 is a metastable, semimetallic inorganic compound composed of magnesium, copper, oxygen, and fluorine.
What is MgCu6OF11 used for?
What is the band gap of MgCu6OF11?
Is MgCu6OF11 a metal, semiconductor, or insulator?
Is MgCu6OF11 thermodynamically stable?
What is the crystal structure of MgCu6OF11?
What is the density of MgCu6OF11?
How many polymorphs of MgCu6OF11 are known?
What elements does MgCu6OF11 contain?
Where does the data for MgCu6OF11 come from?
How It Compares
As a distinct inorganic phase, MgCu6OF11 occupies a specialized niche in materials science where its semimetallic character differentiates it from typical insulating or highly conductive oxides and fluorides.
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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