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 OrderingUnknown |
Formation Energy / Atom-1.498 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density5.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTeO2 |
Band Gap3.060 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 354.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 297.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 319.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 314.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 314.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 224.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 269.7 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 134.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 365.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 314.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 78.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 201.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 227.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 365.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 319.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 365.5 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 298.7 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 272.9 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 318.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 342.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 89.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 297.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 275.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 159.9 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 136.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 114.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 365.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 134.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 137.1 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 318.4 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 318.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 297.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 205.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 205.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 297.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 297.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 365.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 314.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 272.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 224.7 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 134.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 269.7 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 269.7 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 269.7 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 298.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 251.3 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 50.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 297.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 114.2 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 318.4 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.04181 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.56500 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.11078 |
Piezoelectric Modulus ‖eij‖max0.12201 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
1.00000 |
1.00000 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SnF2 (mp-7456) | 0.7114 | 0.000 | 2 |
LaO3 (mp-684706) | 0.6977 | 0.504 | 2 |
TeO2 (mp-561224) | 0.5286 | 0.013 | 2 |
TeO2 (mp-2739) | 0.6052 | 0.011 | 2 |
TeO2 (mp-557) | 0.6042 | 0.011 | 2 |
Hg2WO4 (mp-32542) | 0.6646 | 0.000 | 3 |
Hg2MoO4 (mp-566907) | 0.5132 | 0.007 | 3 |
IO2F (mp-29946) | 0.7182 | 0.000 | 3 |
LaRhC2 (mp-3380) | 0.7107 | 0.038 | 3 |
LiFeF4 (mp-776827) | 0.6916 | 0.079 | 3 |
S (mp-655141) | 0.7246 | 0.355 | 1 |
S (mp-608100) | 0.6929 | 0.442 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points18 |
U Values-- |
PseudopotentialsVASP PAW: O Te |
Final Energy/Atom-5.3675 eV |
Corrected Energy-70.0278 eV
-70.0278 eV = -64.4095 eV (uncorrected energy) - 5.6183 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)