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-3.850 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap6.832 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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
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 |
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 GV55 GPa |
Bulk Modulus KV95 GPa |
Shear Modulus GR48 GPa |
Bulk Modulus KR94 GPa |
Shear Modulus GVRH52 GPa |
Bulk Modulus KVRH95 GPa |
Elastic Anisotropy0.79 |
Poisson's Ratio0.27 |
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∞
1.99
|
Polycrystalline dielectric constant
εpoly
5.40
|
Refractive Index n1.41 |
Potentially ferroelectric?Unknown |
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 |
Explore more synthesis descriptions for materials of composition MgF2.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP 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
|
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)