MgCrF4
This inorganic compound is a fluoride material containing magnesium and chromium. It is primarily utilized in specialized research settings for investigating magnetic properties and structural phase transitions in solid-state chemistry.
CrFMg
Overview
Key Properties
Cross-validated computational properties for MgCrF4, 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.
3.19–3.50 eV
Range across DFT structures
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.
0.038 eV/atom
Best (lowest) across sources
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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
10
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for MgCrF4, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 3.50 | 0.0385 | -6.438 | 3.42 |
| Ibam (No. 72) | orthorhombic | 3.19 | 0.0989 | -6.378 | 3.67 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 3.54 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 3.51 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.49 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.64 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.60 |
| C2/c (No. 15) | — | — | — | — | — |
| C2/c (No. 15) | — | — | — | — | — |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.42 |
Uses
Applications
Where MgCrF4 is used.
Solid-state physics researchMagnetic material studiesCrystallographic analysis
Reference
Frequently Asked Questions
Common questions about MgCrF4, answered from cross-validated data.
What is MgCrF4?
This inorganic compound is a fluoride material containing magnesium and chromium. It is primarily utilized in specialized research settings for investigating magnetic properties and structural phase transitions in solid-state chemistry.
More questions
What is MgCrF4 used for?
MgCrF4 is used in solid-state physics research, magnetic material studies, and crystallographic analysis.
What is the band gap of MgCrF4?
MgCrF4 has a DFT-computed band gap of 3.19–3.50 eV across 10 reported structures.
Is MgCrF4 a metal, semiconductor, or insulator?
With a wide band gap up to 3.50 eV it is an insulator / wide-band-gap material.
Is MgCrF4 thermodynamically stable?
MgCrF4 has a lowest energy above hull of 0.038 eV/atom (metastable).
What is the crystal structure of MgCrF4?
The lowest-energy reported polymorph of MgCrF4 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of MgCrF4?
The computed density of the ground-state structure of MgCrF4 is 3.42 g/cm³.
How many polymorphs of MgCrF4 are known?
10 structures of MgCrF4 are reported across 3 databases, spanning 4 distinct space groups.
What elements does MgCrF4 contain?
MgCrF4 contains Cr, F, and Mg (3 elements).
Where does the data for MgCrF4 come from?
MgCrF4 data is cross-referenced from materials_project, mpaloe, jarvis.
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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