Final Magnetic Moment0.003 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-0.307 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. |
Density8.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinI4/m [87] |
Hall-I 4 |
Point Group4/m |
Crystal Systemtetragonal |
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.
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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] |
---|---|---|---|---|
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.010 | 108.6 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.017 | 112.1 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.027 | 298.9 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 0.035 | 186.8 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.044 | 224.2 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.047 | 108.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.047 | 186.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.050 | 298.9 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.057 | 261.5 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 0.059 | 112.1 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.060 | 217.2 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.068 | 186.8 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 0> | 0.069 | 158.5 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.071 | 264.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.110 | 217.2 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.110 | 224.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.118 | 261.5 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.119 | 112.1 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.119 | 261.5 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.122 | 261.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 0.126 | 186.8 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.135 | 217.2 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.169 | 108.6 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.174 | 336.3 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 0.177 | 224.2 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.188 | 158.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.192 | 112.1 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.198 | 336.3 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.205 | 108.6 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.219 | 224.2 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 0.237 | 114.8 |
LaF3 (mp-905) | <1 0 1> | <1 1 0> | 0.239 | 211.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 0.248 | 112.1 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.251 | 241.5 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.254 | 112.1 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.254 | 241.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.268 | 74.7 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 0 0> | 0.277 | 149.5 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.281 | 224.2 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.285 | 37.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.302 | 336.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 0.307 | 211.4 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.308 | 336.3 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 0.309 | 264.2 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 0.309 | 264.2 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.311 | 74.7 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.312 | 298.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.312 | 298.9 |
Al (mp-134) | <1 0 0> | <1 1 0> | 0.317 | 211.4 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 0.323 | 149.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
176 | 58 | 58 | 0 | 0 | 0 |
58 | 142 | 94 | -8 | 0 | 0 |
58 | 94 | 142 | 8 | 0 | 0 |
0 | -8 | 8 | 68 | 0 | 0 |
0 | 0 | 0 | 0 | 74 | 0 |
0 | 0 | 0 | 0 | 0 | 74 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.8 | -1.7 | -1.7 | -0.0 | 0.0 | 0.0 |
-1.7 | 13.2 | -8.2 | 2.4 | -0.0 | 0.0 |
-1.7 | -8.2 | 13.2 | -2.4 | 0.0 | -0.0 |
-0.0 | 2.4 | -2.4 | 15.2 | 0.0 | 0.0 |
0.0 | -0.0 | 0.0 | 0.0 | 13.5 | 0.0 |
0.0 | 0.0 | -0.0 | 0.0 | 0.0 | 13.5 |
Shear Modulus GV60 GPa |
Bulk Modulus KV98 GPa |
Shear Modulus GR49 GPa |
Bulk Modulus KR98 GPa |
Shear Modulus GVRH55 GPa |
Bulk Modulus KVRH98 GPa |
Elastic Anisotropy1.11 |
Poisson's Ratio0.26 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Sb |
Final Energy/Atom-7.7542 eV |
Corrected Energy-69.7876 eV
-69.7876 eV = -69.7876 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)