Final Magnetic Moment0.002 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-0.447 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density6.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYSn2 + Sn |
Band Gap0.000 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
C (mp-66) | <1 1 1> | <1 1 1> | 0.000 | 154.8 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.000 | 154.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.003 | 290.5 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.005 | 116.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.006 | 126.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.006 | 154.8 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.006 | 111.7 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.007 | 126.4 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.008 | 154.8 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.010 | 94.8 |
MgAl2O4 (mp-3536) | <1 1 1> | <1 1 1> | 0.011 | 116.1 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.013 | 201.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.015 | 316.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.015 | 94.8 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.016 | 116.1 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.017 | 268.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 0.020 | 126.4 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.024 | 252.9 |
TeO2 (mp-2125) | <0 0 1> | <1 1 1> | 0.027 | 193.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.031 | 178.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.032 | 178.8 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.038 | 284.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.041 | 111.7 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.043 | 271.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 0.048 | 126.4 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.048 | 284.5 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.050 | 94.8 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 0.051 | 271.0 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.051 | 189.6 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.052 | 38.7 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.052 | 38.7 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.055 | 347.7 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 0.060 | 221.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 0.061 | 221.2 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 0.067 | 126.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.067 | 252.9 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 1> | 0.071 | 193.6 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.072 | 271.0 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 0.072 | 223.5 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 0.074 | 268.2 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.076 | 38.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.080 | 111.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.093 | 89.4 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.095 | 111.7 |
BN (mp-984) | <1 0 0> | <1 1 0> | 0.096 | 347.7 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.099 | 116.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.099 | 116.1 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.099 | 347.7 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.100 | 271.0 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.104 | 22.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
69 | 58 | 58 | 0 | 0 | 0 |
58 | 69 | 58 | 0 | 0 | 0 |
58 | 58 | 69 | 0 | 0 | 0 |
0 | 0 | 0 | 26 | 0 | 0 |
0 | 0 | 0 | 0 | 26 | 0 |
0 | 0 | 0 | 0 | 0 | 26 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
63.2 | -28.9 | -28.9 | 0 | 0 | 0 |
-28.9 | 63.2 | -28.9 | 0 | 0 | 0 |
-28.9 | -28.9 | 63.2 | 0 | 0 | 0 |
0 | 0 | 0 | 38.8 | 0 | 0 |
0 | 0 | 0 | 0 | 38.8 | 0 |
0 | 0 | 0 | 0 | 0 | 38.8 |
Shear Modulus GV18 GPa |
Bulk Modulus KV62 GPa |
Shear Modulus GR10 GPa |
Bulk Modulus KR62 GPa |
Shear Modulus GVRH14 GPa |
Bulk Modulus KVRH62 GPa |
Elastic Anisotropy3.55 |
Poisson's Ratio0.40 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
Ce3Pb (mp-570018) | 0.0000 | 0.000 | 2 |
V3Au (mp-570698) | 0.0000 | 0.101 | 2 |
CrNi3 (mp-1007974) | 0.0000 | 0.126 | 2 |
HfRu3 (mp-1007657) | 0.0000 | 0.181 | 2 |
ErIn3 (mp-1291) | 0.0000 | 0.000 | 2 |
H2 (mp-634659) | 0.0000 | 0.000 | 1 |
Sn (mp-1022725) | 0.0000 | 0.037 | 1 |
Sr (mp-76) | 0.0000 | 0.006 | 1 |
Ni (mp-1056486) | 0.0000 | 0.000 | 1 |
Cd (mp-1096861) | 0.0000 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Sn_d |
Final Energy/Atom-5.0576 eV |
Corrected Energy-20.2305 eV
-20.2305 eV = -20.2305 eV (uncorrected energy)
|
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)