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 OrderingNM |
Formation Energy / Atom-2.402 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density5.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2W2O7 + Na2WO4 + Y2WO6 |
Band Gap4.745 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 MauguinI41/a [88] |
HallI 4bw 1bw |
Point Group4/m |
Crystal Systemtetragonal |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 188.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 133.3 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 190.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 188.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 133.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 133.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 188.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 188.5 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 188.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 190.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 133.3 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 190.6 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 188.5 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 266.6 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 188.5 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 190.6 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 188.5 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 136.2 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 133.3 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 266.6 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 188.5 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 133.3 |
SrTiO3 (mp-4651) | <0 0 1> | <1 1 0> | 188.5 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 133.3 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 188.5 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 136.2 |
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Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Na_pv Y_sv W_pv O |
Final Energy/Atom-6.8395 eV |
Corrected Energy-413.1408 eV
Uncorrected energy = -355.6528 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Composition-based energy adjustment (-4.438 eV/atom x 8.0 atoms) = -35.5040 eV
Corrected energy = -413.1408 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)