material

MgF2
ID:

mp-1249
DOI:

10.17188/1188854

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

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
NM
Formation Energy / Atom
-3.850 eV

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

Energy Above Hull / Atom
0.000 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.

Density
3.03 g/cm3

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

Decomposes To
Stable
Band Gap
6.832 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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 394 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
InSb (mp-20012) <1 0 0> <0 0 1> 0.001 44.1
CdTe (mp-406) <1 0 0> <0 0 1> 0.003 44.1
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.004 102.7
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.006 132.0
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.008 72.6
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.010 184.9
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.011 110.2
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.018 110.2
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.018 316.7
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.019 316.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.022 116.2
Au (mp-81) <1 0 0> <1 0 0> 0.022 87.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.023 116.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.024 116.2
PbSe (mp-2201) <1 1 0> <1 1 0> 0.030 164.3
GaSb (mp-1156) <1 1 0> <1 1 0> 0.030 164.3
SiC (mp-11714) <1 0 1> <1 0 0> 0.031 130.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.032 116.2
Ag (mp-124) <1 0 0> <1 0 0> 0.033 87.2
CdSe (mp-2691) <1 1 0> <1 1 0> 0.035 164.3
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.046 217.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.048 58.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.048 110.2
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.051 132.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.061 61.6
CdS (mp-672) <1 1 0> <1 0 0> 0.062 246.9
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.062 210.9
MoSe2 (mp-1634) <1 0 1> <1 1 1> 0.065 210.9
ZnO (mp-2133) <1 1 1> <1 0 1> 0.066 158.3
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.066 123.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.069 116.2
InSb (mp-20012) <1 1 0> <1 1 0> 0.071 61.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.071 82.2
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.072 316.7
SiC (mp-8062) <1 1 1> <1 1 0> 0.074 164.3
ZnO (mp-2133) <1 1 0> <1 0 1> 0.075 211.1
C (mp-66) <1 1 0> <1 1 0> 0.078 164.3
InAs (mp-20305) <1 0 0> <1 0 0> 0.079 116.2
SiC (mp-7631) <1 0 1> <1 0 0> 0.081 145.3
AlN (mp-661) <0 0 1> <1 0 0> 0.085 101.7
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.086 287.6
KCl (mp-23193) <1 1 1> <1 1 1> 0.087 210.9
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.091 210.9
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.091 184.9
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.096 290.3
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.099 164.3
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.100 159.8
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.100 52.8
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.101 276.0
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.101 110.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
190 60 60 0 0 0
60 134 79 0 0 0
60 79 134 0 0 0
0 0 0 89 0 0
0 0 0 0 51 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
6.4 -1.8 -1.8 0 0 0
-1.8 12 -6.4 0 0 0
-1.8 -6.4 12 0 0 0
0 0 0 11.3 0 0
0 0 0 0 19.7 0
0 0 0 0 0 19.7
Shear Modulus GV
55 GPa
Bulk Modulus KV
95 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
94 GPa
Shear Modulus GVRH
52 GPa
Bulk Modulus KVRH
95 GPa
Elastic Anisotropy
0.79
Poisson's Ratio
0.27

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
2.01 0.00 0.00
0.00 1.98 0.00
0.00 0.00 1.98
Dielectric Tensor εij (total)
4.87 0.00 0.00
0.00 5.66 0.00
0.00 0.00 5.67
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
1.99
Polycrystalline dielectric constant εpoly
(total)
5.40
Refractive Index n
1.41
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiVO4 (mp-690490) 0.0511 0.033 3
NbCrO4 (mp-690470) 0.0535 0.027 3
LiV2F6 (mp-559701) 0.0696 0.000 3
Ga2TeO6 (mp-28931) 0.0795 0.000 3
FeSbO4 (mp-675127) 0.0972 0.000 3
Ta2CrNO5 (mp-782717) 0.2112 0.068 4
LiFe3(OF3)2 (mp-779990) 0.2168 0.005 4
LiV3(OF3)2 (mp-868491) 0.2195 0.000 4
LiCo3(OF3)2 (mp-850982) 0.2301 0.022 4
Ta2CrNO5 (mp-849504) 0.2029 0.065 4
PbCl2 (mp-862871) 0.0310 0.000 2
RhI2 (mp-862601) 0.0392 0.146 2
ZnF2 (mp-1873) 0.0485 0.000 2
CrO2 (mp-715486) 0.0372 0.000 2
CaCl2 (mp-22904) 0.0210 0.000 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

10.1007/bf00241580
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 [...]
10.1016/j.apcata.2008.06.018
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.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Mg_pv F
Final Energy/Atom
-5.3292 eV
Corrected Energy
-33.8230 eV
Uncorrected energy = -31.9750 eV Composition-based energy adjustment (-0.462 eV/atom x 4.0 atoms) = -1.8480 eV Corrected energy = -33.8230 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 94278
  • 20513
  • 8120
  • 9164
  • 94280
  • 394
  • 94276
  • 16638
  • 94274
  • 94271
  • 94275
  • 191438
  • 56506
  • 94279
  • 53977
  • 94277
  • 94270
  • 8121
  • 94273
  • 159315
  • 94272
Submitted by
User remarks:
  • Magnesium fluoride
  • High pressure experimental phase

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)