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-1.807 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.185 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 + WO3 |
Band Gap2.412 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 -1 1> | 134.9 |
AlN (mp-661) | <1 0 0> | <1 -1 -1> | 110.1 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 137.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 194.9 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 85.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 334.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 -1> | 308.6 |
GaAs (mp-2534) | <1 0 0> | <1 -1 0> | 200.3 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 160.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 273.2 |
GaN (mp-804) | <1 0 0> | <1 -1 1> | 179.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 171.7 |
GaAs (mp-2534) | <1 1 0> | <1 -1 0> | 280.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 273.2 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 210.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 263.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 212.4 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 160.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 274.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 273.2 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 240.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 91.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 259.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 0> | 280.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 273.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 242.9 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 0> | 240.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 273.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 214.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 274.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 0> | 280.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 214.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 274.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 273.2 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 244.8 |
CdS (mp-672) | <1 0 0> | <0 1 -1> | 171.5 |
CdS (mp-672) | <1 1 0> | <0 1 -1> | 102.9 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 254.9 |
ZnSe (mp-1190) | <1 0 0> | <1 -1 0> | 200.3 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 0> | 280.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 0> | 200.3 |
LiF (mp-1138) | <1 0 0> | <1 -1 0> | 200.3 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 240.0 |
CdS (mp-672) | <1 0 1> | <1 -1 1> | 134.9 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 292.3 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 212.4 |
Te2W (mp-22693) | <0 0 1> | <1 -1 0> | 160.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 -1> | 274.3 |
Te2W (mp-22693) | <1 0 1> | <1 -1 0> | 200.3 |
Te2W (mp-22693) | <1 1 1> | <1 -1 0> | 120.2 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-0.33974 | 0.50386 | -0.01060 | 0.09317 | 0.30746 | -0.63364 |
-0.49266 | -2.79613 | -0.28114 | 0.88921 | 0.06235 | 0.04989 |
0.48097 | 0.59596 | 0.66299 | -0.38121 | -0.09151 | -0.32399 |
Piezoelectric Modulus ‖eij‖max3.13289 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
-7.00000 |
3.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.41 | -0.20 | -0.18 |
-0.20 | 4.80 | -0.44 |
-0.18 | -0.44 | 3.85 |
Dielectric Tensor εij (total) |
||
---|---|---|
14.97 | -4.64 | -0.77 |
-4.64 | 20.22 | -2.83 |
-0.77 | -2.83 | 13.95 |
Polycrystalline dielectric constant
εpoly∞
4.35
|
Polycrystalline dielectric constant
εpoly
16.38
|
Refractive Index n2.09 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsNbO3 (mp-27556) | 0.5764 | 0.000 | 3 |
Rb2Mo3O10 (mp-559198) | 0.5877 | 0.000 | 3 |
Cs8Ta6O19 (mp-542069) | 0.5985 | 0.000 | 3 |
K2Mo3O10 (mp-560792) | 0.5577 | 0.000 | 3 |
Sb(WO4)2 (mvc-636) | 0.6082 | 0.208 | 3 |
TlVTeO5 (mp-639714) | 0.6049 | 0.000 | 4 |
MoSeCl7O (mp-573045) | 0.6750 | 0.012 | 4 |
TeMoCl7O (mp-617022) | 0.7377 | 0.015 | 4 |
RbV(IO4)2 (mp-565846) | 0.6881 | 0.000 | 4 |
CaB12(H3O2)4 (mp-699475) | 0.7251 | 0.883 | 4 |
V2O5 (mp-510568) | 0.7151 | 0.030 | 2 |
W3O8 (mvc-671) | 0.7165 | 0.145 | 2 |
LiCuH4Cl3O2 (mp-722280) | 0.7406 | 0.012 | 5 |
CsScAsO4F (mp-699401) | 0.7398 | 0.389 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Te W_pv O |
Final Energy/Atom-6.7452 eV |
Corrected Energy-88.5172 eV
-88.5172 eV = -74.1969 eV (uncorrected energy) - 8.7020 eV (MP Advanced Correction) - 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)