material

MgF2

ID:

mp-1249

DOI:

10.17188/1188854


Tags: Magnesium fluoride Magnesium fluoride - beta Sellaite

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
Unknown
Formation Energy / Atom
-3.851 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
6.824 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

Band Structure

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

sign indicates spin ↑ ↓

  • 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:
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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: F Mg_pv
Final Energy/Atom
-5.3290 eV
Corrected Energy
-31.9743 eV
-31.9743 eV = -31.9743 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 94272
  • 20513
  • 94274
  • 94275
  • 94276
  • 94277
  • 94278
  • 94273
  • 94280
  • 94281
  • 394
  • 94279
  • 9164
  • 159315
  • 94270
  • 53977
  • 8120
  • 8121
  • 56506
  • 16638
  • 94271

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)