Final Magnetic Moment0.001 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-0.320 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. |
Density14.56 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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.012 | 122.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 0.012 | 263.5 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.013 | 263.5 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 0.013 | 87.8 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 1> | 0.021 | 211.3 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.040 | 122.4 |
BN (mp-984) | <1 1 0> | <1 1 0> | 0.043 | 133.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 0.043 | 140.5 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 0.045 | 94.1 |
C (mp-48) | <1 0 1> | <1 1 1> | 0.046 | 140.5 |
Ge (mp-32) | <1 1 0> | <1 1 1> | 0.053 | 140.5 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.058 | 192.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 0.063 | 140.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.063 | 192.7 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.081 | 62.9 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.081 | 199.2 |
WSe2 (mp-1821) | <1 1 1> | <1 0 0> | 0.082 | 262.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.095 | 122.4 |
TeO2 (mp-2125) | <1 1 1> | <1 1 0> | 0.105 | 103.8 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 0.105 | 235.3 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.111 | 122.4 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 0.117 | 155.0 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 1> | 0.118 | 140.5 |
Si (mp-149) | <1 1 1> | <1 0 1> | 0.121 | 155.0 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 1> | 0.131 | 280.9 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.132 | 199.2 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.132 | 122.4 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.142 | 262.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.155 | 199.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 0.172 | 211.3 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 0.178 | 209.6 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.180 | 47.1 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 0.180 | 197.7 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.184 | 122.4 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.189 | 31.4 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 0.201 | 94.1 |
SiC (mp-7631) | <1 1 1> | <1 1 1> | 0.207 | 245.8 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 0.210 | 311.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.210 | 157.2 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.215 | 94.3 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 0> | 0.215 | 262.0 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 0.221 | 192.7 |
GaTe (mp-542812) | <0 1 0> | <1 0 0> | 0.228 | 188.7 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.236 | 199.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 0.247 | 169.0 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.257 | 122.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 0.262 | 133.4 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 0.264 | 84.5 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.273 | 122.4 |
LaF3 (mp-905) | <1 0 1> | <1 1 0> | 0.279 | 281.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
393 | 206 | 208 | 0 | 0 | 0 |
206 | 393 | 208 | 0 | 0 | 0 |
208 | 208 | 350 | 0 | 0 | 0 |
0 | 0 | 0 | 51 | 0 | 0 |
0 | 0 | 0 | 0 | 51 | 0 |
0 | 0 | 0 | 0 | 0 | 61 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.1 | -1.2 | -1.7 | 0 | 0 | 0 |
-1.2 | 4.1 | -1.7 | 0 | 0 | 0 |
-1.7 | -1.7 | 4.9 | 0 | 0 | 0 |
0 | 0 | 0 | 19.4 | 0 | 0 |
0 | 0 | 0 | 0 | 19.4 | 0 |
0 | 0 | 0 | 0 | 0 | 16.3 |
Shear Modulus GV67 GPa |
Bulk Modulus KV265 GPa |
Shear Modulus GR63 GPa |
Bulk Modulus KR264 GPa |
Shear Modulus GVRH65 GPa |
Bulk Modulus KVRH264 GPa |
Elastic Anisotropy0.29 |
Poisson's Ratio0.39 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Ru_pv |
Final Energy/Atom-10.8856 eV |
Corrected Energy-21.7712 eV
-21.7712 eV = -21.7712 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)