MgCrF6
MgCrF6 is a stable, semiconducting inorganic fluoride compound that has been extensively documented in structural databases.
About MgCrF6
MgCrF6 is a complex fluoride compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration of magnesium, chromium, and fluorine atoms.
The material has garnered significant interest in structural studies, evidenced by its presence across multiple crystallographic databases. Its stability and electronic profile make it a compelling subject for researchers investigating inorganic fluoride systems.
Key Properties
Cross-validated computational properties for MgCrF6, 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 MgCrF6, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 1.61 | 0.0000 | -5.960 | 3.33 |
| R3 (No. 146) | trigonal | 1.61 | 0.0945 | -5.866 | 2.77 |
| P1 (No. 1) | triclinic | 1.66 | 0.0951 | -5.865 | 2.83 |
| R-3 (No. 148) | Trigonal | — | — | — | 2.97 |
| R-3 (No. 148) | Trigonal | — | — | — | 3.19 |
| R-3 (No. 148) | Trigonal | — | — | — | 3.09 |
| R-3 (No. 148) | — | — | — | — | — |
| R-3 (No. 148) | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 3.03 |
| R-3 (No. 148) | — | — | — | — | — |
| R3 (No. 146) | Trigonal | — | — | — | 2.86 |
| R-3 (No. 148) | — | — | — | — | — |
Applications
Where MgCrF6 is used.
Frequently Asked Questions
Common questions about MgCrF6, answered from cross-validated data.
What is MgCrF6?
MgCrF6 is a stable, semiconducting inorganic fluoride compound that has been extensively documented in structural databases.
What is MgCrF6 used for?
What is the band gap of MgCrF6?
Is MgCrF6 a metal, semiconductor, or insulator?
Is MgCrF6 thermodynamically stable?
What is the crystal structure of MgCrF6?
What is the density of MgCrF6?
How many polymorphs of MgCrF6 are known?
What elements does MgCrF6 contain?
Where does the data for MgCrF6 come from?
How It Compares
As a distinct inorganic fluoride, MgCrF6 occupies a unique position in materials research. Without direct structural siblings in this specific class, it serves as a primary reference point for understanding the interplay between transition metal chromium and alkaline earth magnesium in a fluorinated lattice.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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