MgCr2F12
MgCr2F12 is a semiconducting magnesium-chromium fluoride compound that is considered a viable candidate for experimental synthesis.
About MgCr2F12
MgCr2F12 is a complex fluoride compound composed of magnesium, chromium, and fluorine. As a semiconducting material, it occupies a unique position in solid-state chemistry, offering distinct electronic properties that distinguish it from simple binary fluorides. Its structural complexity and composition suggest a specialized role in coordinate chemistry and potential electronic applications.
The compound is characterized by its proximity to the thermodynamic hull, indicating that it is likely synthesizable under appropriate experimental conditions. With multiple reported structures across various databases, it represents an intriguing subject for researchers investigating the interplay between transition metal centers and fluoride coordination environments.
Key Properties
Cross-validated computational properties for MgCr2F12, 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 MgCr2F12, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 1.33 | 0.0074 | -5.544 | 3.23 |
| P-1 (No. 2) | triclinic | 0.00 | 1.1821 | -4.369 | 2.86 |
| P-1 (No. 2) | — | — | — | — | — |
| P-1 (No. 2) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 3.06 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.86 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.94 |
Applications
Where MgCr2F12 is used.
Frequently Asked Questions
Common questions about MgCr2F12, answered from cross-validated data.
What is MgCr2F12?
MgCr2F12 is a semiconducting magnesium-chromium fluoride compound that is considered a viable candidate for experimental synthesis.
What is MgCr2F12 used for?
What is the band gap of MgCr2F12?
Is MgCr2F12 a metal, semiconductor, or insulator?
Is MgCr2F12 thermodynamically stable?
What is the crystal structure of MgCr2F12?
What is the density of MgCr2F12?
How many polymorphs of MgCr2F12 are known?
What elements does MgCr2F12 contain?
Where does the data for MgCr2F12 come from?
How It Compares
As a unique fluoride phase, MgCr2F12 serves as a specialized example of complex metal-fluoride chemistry. Unlike more common binary fluorides, this compound demonstrates how integrating magnesium and chromium into a single lattice can yield semiconducting behavior, positioning it as a distinct candidate for exploratory studies in materials design.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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