Final Magnetic Moment1.000 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-2.121 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.282 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. |
Density8.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW8O21 + Pr2W2O9 + ZnO + W |
Band Gap1.279 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
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> | <0 1 0> | 314.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 222.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 314.6 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 92.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 146.7 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 278.1 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 197.1 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 55.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 89.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 131.1 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 224.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 163.8 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 222.5 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 65.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 47.9 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 328.5 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 335.5 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 95.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 229.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 174.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 278.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 98.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 262.1 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 328.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 55.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 44.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 73.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 32.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 55.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 47.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 58.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 65.7 |
InAs (mp-20305) | <1 0 0> | <1 1 -1> | 328.5 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 65.7 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 224.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 47.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 44.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 294.9 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 224.7 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 262.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 65.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 55.6 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 314.6 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 47.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 58.0 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 65.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 287.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 293.5 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 262.8 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 333.7 |
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 |
---|---|---|---|
UCd3O6 (mp-754725) | 0.4206 | 0.015 | 3 |
MgSbO3 (mvc-15602) | 0.4268 | 0.159 | 3 |
Ta2Zn4O9 (mp-778795) | 0.4288 | 0.101 | 3 |
LiMn2F5 (mp-777710) | 0.4466 | 1.837 | 3 |
HoBiO3 (mp-770830) | 0.4174 | 0.036 | 3 |
HoZn(MoO3)2 (mvc-10123) | 0.3652 | 0.056 | 4 |
Ca2Ta2TiO8 (mvc-2391) | 0.3991 | 0.171 | 4 |
Ca2Nb2MoO8 (mvc-521) | 0.3961 | 0.145 | 4 |
HoZn(WO3)2 (mvc-10399) | 0.3376 | 0.174 | 4 |
HoMg(BiO3)2 (mvc-9870) | 0.3895 | 0.165 | 4 |
Ti5O9 (mp-748) | 0.4869 | 0.011 | 2 |
Ti4O7 (mp-12205) | 0.4640 | 0.005 | 2 |
Ti4O7 (mp-558097) | 0.4669 | 0.005 | 2 |
V6O11 (mp-714930) | 0.4905 | 0.013 | 2 |
Ti5O9 (mp-554715) | 0.4900 | 0.011 | 2 |
Li4MnSb(WO6)2 (mp-779994) | 0.4529 | 0.041 | 5 |
Li4CrTe(WO6)2 (mp-777147) | 0.4432 | 0.075 | 5 |
LaZnFeWO6 (mvc-9052) | 0.4009 | 0.080 | 5 |
LaZnCrSnO6 (mvc-9868) | 0.4353 | 0.166 | 5 |
LaZnCrMoO6 (mvc-9889) | 0.4046 | 0.495 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Pr_3 Zn W_pv O |
Final Energy/Atom-6.9936 eV |
Corrected Energy-165.7040 eV
-165.7040 eV = -139.8726 eV (uncorrected energy) - 17.4040 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)