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-1.280 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.225 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. |
Density5.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTeO2 |
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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
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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] |
---|---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.000 | 129.9 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.005 | 129.9 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.012 | 73.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.013 | 129.9 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.015 | 87.1 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 0.015 | 207.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.016 | 261.4 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 1> | 0.016 | 322.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.019 | 52.0 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.028 | 181.9 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.029 | 26.0 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 0.033 | 93.9 |
Te2Mo (mp-602) | <1 1 1> | <1 1 1> | 0.037 | 286.5 |
LaF3 (mp-905) | <0 0 1> | <1 1 0> | 0.041 | 271.1 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 0.042 | 93.9 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 0> | 0.043 | 197.2 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.045 | 155.9 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 0.046 | 221.8 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 0> | 0.050 | 296.3 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.056 | 221.8 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.062 | 221.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.065 | 226.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.069 | 78.0 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 0> | 0.073 | 87.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.075 | 233.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 0.088 | 172.5 |
CaCO3 (mp-3953) | <1 0 1> | <0 0 1> | 0.088 | 181.9 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 0.092 | 278.9 |
GaSb (mp-1156) | <1 1 0> | <1 0 1> | 0.093 | 219.0 |
CdSe (mp-2691) | <1 1 0> | <1 0 1> | 0.094 | 219.0 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 0.094 | 331.2 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 0.100 | 219.0 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 0.103 | 187.8 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.107 | 129.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.125 | 87.1 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 0.127 | 107.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.127 | 129.9 |
WS2 (mp-224) | <1 0 1> | <0 0 1> | 0.132 | 233.9 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.134 | 129.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.137 | 191.7 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.150 | 49.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.156 | 129.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.160 | 155.9 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 0.168 | 179.1 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 0.172 | 219.0 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.176 | 197.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 0.176 | 31.3 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.182 | 271.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.185 | 207.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.190 | 147.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
247 | 119 | 119 | 0 | 0 | 0 |
119 | 167 | 131 | 0 | 0 | 0 |
119 | 131 | 167 | 0 | 0 | 0 |
0 | 0 | 0 | 119 | 0 | 0 |
0 | 0 | 0 | 0 | 49 | 0 |
0 | 0 | 0 | 0 | 0 | 49 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.6 | -2.6 | -2.6 | -0.0 | 0 | -0.0 |
-2.6 | 16.5 | -11.0 | 0.0 | 0 | -0.0 |
-2.6 | -11.0 | 16.5 | 0.0 | 0 | 0.0 |
-0.0 | 0.0 | 0.0 | 8.4 | 0 | 0.0 |
0 | 0 | 0 | 0 | 20.5 | 0 |
-0.0 | -0.0 | 0.0 | 0.0 | 0 | 20.5 |
Shear Modulus GV58 GPa |
Bulk Modulus KV146 GPa |
Shear Modulus GR40 GPa |
Bulk Modulus KR143 GPa |
Shear Modulus GVRH49 GPa |
Bulk Modulus KVRH145 GPa |
Elastic Anisotropy2.14 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbCrO4 (mp-690470) | 0.0526 | 0.027 | 3 |
LiV2F6 (mp-559701) | 0.0872 | 0.000 | 3 |
Ga2TeO6 (mp-28931) | 0.1031 | 0.000 | 3 |
FeSbO4 (mp-675127) | 0.0604 | 0.000 | 3 |
Mg(BiO3)2 (mp-28447) | 0.1033 | 0.000 | 3 |
Ta2CrNO5 (mp-782717) | 0.2231 | 0.068 | 4 |
LiFe3(OF3)2 (mp-779990) | 0.2281 | 0.005 | 4 |
LiV3(OF3)2 (mp-868491) | 0.2045 | 0.000 | 4 |
LiCo3(OF3)2 (mp-850982) | 0.2198 | 0.022 | 4 |
Ta2CrNO5 (mp-849504) | 0.2120 | 0.065 | 4 |
NiF2 (mp-559798) | 0.0429 | 0.000 | 2 |
IrCl2 (mp-862845) | 0.0473 | 0.475 | 2 |
ZnF2 (mp-1873) | 0.0461 | 0.000 | 2 |
CrO2 (mp-715486) | 0.0512 | 0.000 | 2 |
MgH2 (mp-23710) | 0.0391 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te O |
Final Energy/Atom-5.1580 eV |
Corrected Energy-33.7569 eV
-33.7569 eV = -30.9477 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)
|
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)