Tags: Magnesium difluoride High pressure experimental phase Magnesium fluoride Magnesium difluoride - beta phase

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Formation Energy / Atom
-3.846 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.002 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

3.04 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Band Gap
6.869 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Pnnm [58]
-P 2 2n
Point Group
Crystal System
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

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  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)


A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrCaI4 (mp-850277) 0.2271 0.036 3
HfZrO4 (mp-754134) 0.1999 0.039 3
Cr(SbO3)2 (mp-769853) 0.2165 0.063 3
Ni6OF11 (mp-776653) 0.2016 0.038 3
Cu(SbO3)2 (mp-554658) 0.1747 0.001 3
Ta2CrNO5 (mp-782717) 0.3414 0.064 4
LiFe3(OF3)2 (mp-779990) 0.2581 0.007 4
LiV3(OF3)2 (mp-868491) 0.2870 0.000 4
LiCo3(OF3)2 (mp-850982) 0.2796 0.023 4
Ta2CrNO5 (mp-849504) 0.3165 0.061 4
CaCl2 (mp-23214) 0.0787 0.000 2
GeO2 (mp-1072104) 0.0629 0.006 2
CrO2 (mp-715488) 0.0926 0.001 2
NiF2 (mp-566755) 0.0640 0.002 2
CrO2 (mp-870292) 0.0887 0.001 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

The electrical conductivity was investigated for a section of the molten ternary mixture Na3AlF6-Li3AlF6-AlF3 with molar ratio n(Li3AlF6):n(AlF3) = 1 : 2. The conductivity of this system can be descri [...]
The preparation of VOx/MgF2: 41.360g of Mg(NO3)26H2O was dissolved into 100mL of H2O to obtain solution A. 1.890g of NH4VO3 was dissolved into 200mL of H2O to obtain solution B. 11.940g of NH4F [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition MgF2.

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Calculation Summary

Structure Optimization

Run Type
Energy Cutoff
520 eV
# of K-points
U Values
Final Energy/Atom
-5.3267 eV
Corrected Energy
-31.9601 eV
-31.9601 eV = -31.9601 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • Magnesium difluoride

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)