material

MgF2

ID:

mp-560236

DOI:

10.17188/1271351


Tags: Magnesium fluoride

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
Non-magnetic
Formation Energy / Atom
-3.740 eV

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

Energy Above Hull / Atom
0.111 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
1.91 g/cm3

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

Decomposes To
MgF2
Band Gap
6.287 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
AlN (mp-661) <1 1 1> <1 0 -1> 0.001 256.7
ZrO2 (mp-2858) <1 0 0> <1 0 -1> 0.005 256.7
AlN (mp-661) <1 0 0> <0 1 0> 0.008 110.2
ZrO2 (mp-2858) <1 0 1> <1 0 -1> 0.010 128.4
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.011 165.3
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.013 246.1
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.014 159.8
CdSe (mp-2691) <1 0 0> <1 0 1> 0.016 307.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.016 159.8
LiAlO2 (mp-3427) <1 0 1> <1 0 -1> 0.017 128.4
C (mp-48) <1 0 0> <1 1 -1> 0.019 191.2
KCl (mp-23193) <1 1 1> <1 0 0> 0.019 213.1
GaSb (mp-1156) <1 0 0> <1 0 1> 0.020 307.6
AlN (mp-661) <1 0 1> <1 1 -1> 0.023 318.7
AlN (mp-661) <0 0 1> <1 1 -1> 0.024 127.5
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.026 330.5
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.027 307.6
ZrO2 (mp-2858) <1 1 1> <1 1 0> 0.029 305.9
PbSe (mp-2201) <1 0 0> <1 0 1> 0.031 307.6
InAs (mp-20305) <1 0 0> <1 0 1> 0.032 307.6
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.036 206.0
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.038 165.3
Cu (mp-30) <1 1 1> <1 0 0> 0.042 159.8
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.044 239.8
LiGaO2 (mp-5854) <1 0 1> <1 0 -1> 0.044 224.6
Mg (mp-153) <1 0 0> <0 1 0> 0.046 165.3
CdS (mp-672) <0 0 1> <1 1 1> 0.047 247.7
NdGaO3 (mp-3196) <0 1 0> <1 0 -1> 0.048 128.4
SiC (mp-11714) <1 1 1> <0 1 1> 0.050 275.1
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.059 183.6
SiC (mp-8062) <1 0 0> <1 0 1> 0.062 246.1
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.063 53.3
ZnO (mp-2133) <1 0 0> <1 0 -1> 0.063 192.5
Ga2O3 (mp-886) <0 1 0> <1 0 -1> 0.067 288.8
Mg (mp-153) <1 1 0> <1 0 -1> 0.069 256.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.070 213.1
TiO2 (mp-390) <0 0 1> <0 1 0> 0.075 220.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.076 293.1
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.077 213.1
CaF2 (mp-2741) <1 1 0> <1 0 -1> 0.078 128.4
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.078 305.9
Cu (mp-30) <1 1 0> <1 0 0> 0.079 186.5
GaP (mp-2490) <1 0 0> <1 0 0> 0.080 213.1
GaP (mp-2490) <1 1 0> <1 0 -1> 0.082 128.4
TiO2 (mp-390) <1 0 1> <0 1 1> 0.083 275.1
C (mp-48) <0 0 1> <0 0 1> 0.085 206.0
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.086 55.1
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.086 106.6
TbScO3 (mp-31119) <1 1 0> <1 0 -1> 0.088 64.2
BN (mp-984) <1 0 0> <1 1 -1> 0.089 191.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
53 32 54 0 0 0
32 110 28 0 0 0
54 28 83 0 0 0
0 0 0 11 0 0
0 0 0 0 4 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
63.7 -8.7 -38.7 0 -0.4 0
-8.7 11.1 1.9 0 0 0
-38.7 1.9 36.7 0 -0.2 0
0 0 0 93.9 0 -0.3
-0.4 0 -0.2 0 225.5 0
0 0 0 -0.3 0 47.4
Shear Modulus GV
16 GPa
Bulk Modulus KV
53 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
48 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
50 GPa
Elastic Anisotropy
4.32
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
144
U Values
--
Pseudopotentials
VASP PAW: Mg_pv F
Final Energy/Atom
-5.2179 eV
Corrected Energy
-31.3074 eV
-31.3074 eV = -31.3074 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 51243

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)