Final Magnetic Moment2.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.271 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.090 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. |
Density7.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW8O21 + Ti3Zn2O8 + ZnO + W |
Band Gap1.575 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 49.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 1> | 240.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 84.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 246.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 197.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 68.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 147.8 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 246.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 41.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 206.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 248.3 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 248.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 308.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 123.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 252.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 147.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 165.0 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 320.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 246.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 160.1 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 240.1 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 68.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 246.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 256.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 252.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 246.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 246.4 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 147.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 123.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 206.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 364.4 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 165.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 252.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 41.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 123.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 344.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 140.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 140.1 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 256.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 164.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 140.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 197.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 165.0 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 206.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 252.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 224.2 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 240.1 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 147.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 165.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 140.1 |
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.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgWO3 (mvc-5026) | 0.1942 | 0.185 | 3 |
MgMoO3 (mvc-15644) | 0.1808 | 0.060 | 3 |
HfCoO3 (mp-765829) | 0.1889 | 0.095 | 3 |
CoSnO3 (mp-765815) | 0.1993 | 0.071 | 3 |
HfFeO3 (mp-769675) | 0.1846 | 0.063 | 3 |
Zn2CoIrO6 (mvc-5792) | 0.1623 | 0.096 | 4 |
TiZn2IrO6 (mvc-5646) | 0.1656 | 0.154 | 4 |
Zn2CrWO6 (mvc-5100) | 0.1170 | 0.091 | 4 |
VZn2WO6 (mvc-5045) | 0.1419 | 0.072 | 4 |
Zn2NiWO6 (mvc-5021) | 0.1700 | 0.084 | 4 |
V3O5 (mp-714914) | 0.5226 | 0.004 | 2 |
V3O5 (mp-622497) | 0.5325 | 0.004 | 2 |
Te2Ir (mp-569388) | 0.5309 | 0.000 | 2 |
V3O5 (mp-542441) | 0.5299 | 0.029 | 2 |
Ti4O7 (mp-12205) | 0.5323 | 0.005 | 2 |
Li4FeSb(TeO6)2 (mp-780741) | 0.4422 | 0.040 | 5 |
Li4CrTe2WO12 (mp-775509) | 0.4313 | 0.109 | 5 |
Li4FeTe2WO12 (mp-775176) | 0.4408 | 0.208 | 5 |
Li4CrSb(TeO6)2 (mp-781050) | 0.4324 | 0.048 | 5 |
Li4FeSb(WO6)2 (mp-767012) | 0.4522 | 0.033 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Ti_pv Zn W_pv O |
Final Energy/Atom-6.7210 eV |
Corrected Energy-151.5494 eV
-151.5494 eV = -134.4199 eV (uncorrected energy) - 8.7020 eV (MP Advanced Correction) - 8.4275 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)