Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-3.742 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.108 eVThe 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. |
Density1.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgF2 |
Band Gap6.288 eVIn 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. |
Hermann MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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Download spectra for every symmetrically equivalent absorption site in the structure.
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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 |
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 GV16 GPa |
Bulk Modulus KV53 GPa |
Shear Modulus GR9 GPa |
Bulk Modulus KR48 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH50 GPa |
Elastic Anisotropy4.32 |
Poisson's Ratio0.39 |
material | dissimilarity | Ehull | # of elements |
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Explore more synthesis descriptions for materials of composition MgF2.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv F |
Final Energy/Atom-5.2215 eV |
Corrected Energy-31.3291 eV
-31.3291 eV = -31.3291 eV (uncorrected energy)
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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)