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-2.422 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.074 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. |
Density6.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW8O21 + SnO2 + Y2WO6 + W |
Band Gap1.970 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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 1 -1> | 164.3 |
GaN (mp-804) | <1 0 0> | <1 -1 -1> | 166.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 152.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 207.2 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 298.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 276.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 194.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 328.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 251.6 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 112.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 -1 1> | 156.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 218.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 271.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 326.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 283.0 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 259.4 |
InAs (mp-20305) | <1 1 0> | <0 1 -1> | 164.3 |
ZnSe (mp-1190) | <1 0 0> | <1 -1 0> | 350.5 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 -1> | 278.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 251.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 262.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 295.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 324.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 219.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 152.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 253.4 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 253.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 259.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 194.5 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 253.4 |
CdS (mp-672) | <1 1 0> | <1 -1 0> | 350.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 157.2 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 187.6 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 108.7 |
AlN (mp-661) | <1 0 1> | <0 1 -1> | 197.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 162.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 162.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 345.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 202.7 |
GaAs (mp-2534) | <1 1 0> | <1 -1 -1> | 278.1 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 0> | 306.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 112.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 241.7 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 295.8 |
LiF (mp-1138) | <1 0 0> | <1 -1 -1> | 166.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 -1> | 65.7 |
Te2W (mp-22693) | <0 1 0> | <0 1 -1> | 164.3 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 227.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 241.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 271.7 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YSn(WO4)2 (mvc-601) | 0.4877 | 0.074 | 4 |
YCu3(WO4)6 (mvc-13588) | 0.5448 | 0.156 | 4 |
Ca2Ta2CuO8 (mvc-2427) | 0.5179 | 0.123 | 4 |
Ca2Nb2CrO8 (mvc-546) | 0.5393 | 0.210 | 4 |
Bi2O3 (mp-674644) | 0.7323 | 0.638 | 2 |
Ta2MoO8 (mvc-2968) | 0.5606 | 0.293 | 3 |
Hg2W2O7 (mp-771222) | 0.4135 | 0.041 | 3 |
PbWO4 (mp-641415) | 0.5794 | 0.044 | 3 |
Nb2MoO8 (mvc-479) | 0.5782 | 0.179 | 3 |
Ag2Mo2O7 (mp-504777) | 0.5569 | 0.000 | 3 |
LaTaZnCrO6 (mvc-9887) | 0.7169 | 0.267 | 5 |
Li4NbTe2WO12 (mp-763988) | 0.6629 | 0.075 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Y_sv Sn_d W_pv O |
Final Energy/Atom-7.5587 eV |
Corrected Energy-105.0768 eV
Uncorrected energy = -90.7048 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-4.438 eV/atom x 2.0 atoms) = -8.8760 eV
Corrected energy = -105.0768 eV
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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)