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-0.548 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density4.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYSi + Si |
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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|---|
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.000 | 31.0 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.001 | 77.4 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.001 | 139.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.001 | 77.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.003 | 170.4 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.005 | 61.9 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.005 | 77.4 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.007 | 236.5 |
WSe2 (mp-1821) | <1 0 0> | <1 1 0> | 0.009 | 250.8 |
WSe2 (mp-1821) | <1 0 1> | <1 1 1> | 0.011 | 255.1 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.017 | 61.9 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.018 | 278.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.025 | 139.4 |
YAlO3 (mp-3792) | <1 1 1> | <1 1 0> | 0.025 | 250.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.026 | 61.9 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.028 | 250.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.036 | 201.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.042 | 177.3 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.043 | 232.3 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.050 | 77.4 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.070 | 295.6 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.075 | 216.8 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.082 | 139.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.084 | 83.6 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.085 | 77.4 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.089 | 216.8 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.093 | 236.5 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.095 | 61.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.101 | 77.4 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.101 | 263.3 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.112 | 236.5 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.113 | 216.8 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.117 | 46.5 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.133 | 201.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.133 | 118.2 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.136 | 177.3 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.139 | 232.3 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 0.140 | 295.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.151 | 309.7 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 0.153 | 236.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.156 | 278.8 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.157 | 309.7 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.166 | 170.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.167 | 170.4 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.170 | 232.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.173 | 154.9 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.174 | 185.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.175 | 232.3 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.175 | 154.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.183 | 356.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
116 | 79 | 70 | 0 | 0 | 0 |
79 | 116 | 70 | 0 | 0 | 0 |
70 | 70 | 99 | 0 | 0 | 0 |
0 | 0 | 0 | 22 | 0 | 0 |
0 | 0 | 0 | 0 | 22 | 0 |
0 | 0 | 0 | 0 | 0 | 67 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
19 | -8.4 | -7.6 | 0 | 0 | 0 |
-8.4 | 19 | -7.6 | 0 | 0 | 0 |
-7.6 | -7.6 | 21 | 0 | 0 | 0 |
0 | 0 | 0 | 45.7 | 0 | 0 |
0 | 0 | 0 | 0 | 45.7 | 0 |
0 | 0 | 0 | 0 | 0 | 14.9 |
Shear Modulus GV29 GPa |
Bulk Modulus KV85 GPa |
Shear Modulus GR23 GPa |
Bulk Modulus KR84 GPa |
Shear Modulus GVRH26 GPa |
Bulk Modulus KVRH85 GPa |
Elastic Anisotropy1.40 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ThSiPt (mp-1025098) | 0.1637 | 0.000 | 3 |
PrSiAg (mp-1025028) | 0.1689 | 0.042 | 3 |
EuAsPt (mp-20732) | 0.1376 | 0.000 | 3 |
LaAsRh (mp-10956) | 0.1095 | 0.000 | 3 |
CePIr (mp-12920) | 0.1108 | 0.000 | 3 |
USi2 (mp-907267) | 0.0689 | 0.042 | 2 |
NpSi2 (mp-907274) | 0.0682 | 0.000 | 2 |
LaGe2 (mp-19761) | 0.0537 | 0.006 | 2 |
NdGe2 (mp-2129) | 0.0686 | 0.062 | 2 |
DySi2 (mp-12770) | 0.0630 | 0.060 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Si |
Final Energy/Atom-6.3203 eV |
Corrected Energy-37.9215 eV
-37.9215 eV = -37.9215 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)