material

MgF2

ID:

mp-1746

DOI:

10.17188/1192516

Warnings: [?]
  1. Volume change > 20.0%

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
Unknown
Formation Energy / Atom
-3.784 eV

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

Energy Above Hull / Atom
0.067 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
3.29 g/cm3

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

Decomposes To
MgF2
Band Gap
6.719 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
Pa3 [205]
Hall
-P 2ac 2ab 3
Point Group
m3
Crystal System
cubic

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]
Au (mp-81) <1 0 0> <1 0 0> 0.000 226.1
CdTe (mp-406) <1 1 1> <1 1 1> 0.000 304.6
InSb (mp-20012) <1 1 1> <1 1 1> 0.000 304.6
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.003 304.6
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.005 284.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.008 71.1
Ag (mp-124) <1 0 0> <1 0 0> 0.009 226.1
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.010 326.6
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.013 226.1
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.017 217.6
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.021 284.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.027 43.5
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.027 304.6
Ge (mp-32) <1 1 1> <1 1 1> 0.029 174.1
Ge (mp-32) <1 1 0> <1 1 0> 0.029 142.1
BN (mp-984) <0 0 1> <1 0 0> 0.031 175.9
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.034 175.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.034 125.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.037 125.6
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.038 106.6
C (mp-66) <1 1 1> <1 0 0> 0.040 175.9
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.041 175.9
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.052 226.1
GaAs (mp-2534) <1 1 1> <1 1 1> 0.067 174.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.067 125.6
GaAs (mp-2534) <1 1 0> <1 1 0> 0.067 142.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.069 125.6
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.070 226.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.072 201.0
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.074 284.2
InAs (mp-20305) <1 1 0> <1 1 0> 0.078 106.6
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.086 261.1
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.090 106.6
Al (mp-134) <1 1 1> <1 1 0> 0.093 142.1
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.093 142.1
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.097 174.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.097 142.1
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.100 319.8
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.103 106.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.103 130.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.110 130.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.111 125.6
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.117 142.1
C (mp-66) <1 1 0> <1 1 0> 0.118 35.5
C (mp-66) <1 0 0> <1 0 0> 0.119 25.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.123 201.0
C (mp-48) <0 0 1> <1 1 0> 0.124 106.6
ZnO (mp-2133) <0 0 1> <1 1 0> 0.127 142.1
SiC (mp-8062) <1 1 1> <1 1 1> 0.128 130.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.128 106.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
182 63 63 -0 0 0
63 182 63 0 -0 0
63 63 182 0 0 -0
-0 0 0 54 0 0
0 -0 0 0 54 0
0 0 -0 0 0 54
Compliance Tensor Sij (10-12Pa-1)
6.7 -1.7 -1.7 0 0 0
-1.7 6.7 -1.7 0 0 0
-1.7 -1.7 6.7 0 0 0
0 0 0 18.5 0 0
0 0 0 0 18.5 0
0 0 0 0 0 18.5
Shear Modulus GV
56 GPa
Bulk Modulus KV
103 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
103 GPa
Shear Modulus GVRH
56 GPa
Bulk Modulus KVRH
103 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: F Mg_pv
Final Energy/Atom
-5.2623 eV
Corrected Energy
-63.1473 eV
-63.1473 eV = -63.1473 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 94282
  • 94283
  • 94284
  • 94285
  • 94286
  • 94287

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)