Final Magnetic Moment0.048 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-1.329 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.563 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. |
Density7.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW8O21 + ZnO + W |
Band Gap0.000 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 MauguinAmm2 [38] |
HallA 2 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 232.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 127.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 255.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 91.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 32.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 45.6 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 274.8 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 255.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 116.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 114.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 251.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 342.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 127.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 196.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 114.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 237.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 95.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 209.0 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 227.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 159.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 159.7 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 182.5 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 157.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 159.8 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 182.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 32.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 45.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 159.8 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 162.8 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 227.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 32.0 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 260.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 162.6 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 32.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 23.2 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 116.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 273.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 117.8 |
Te2W (mp-22693) | <1 1 1> | <0 1 1> | 227.9 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 251.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 162.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 45.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 159.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 65.1 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 209.0 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 274.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 68.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 296.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 32.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 45.6 |
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 |
---|---|---|---|
CaWO3 (mvc-5756) | 0.5707 | 0.287 | 3 |
NiBiO3 (mp-998363) | 0.6167 | 0.139 | 3 |
ZrPbO3 (mp-20337) | 0.4758 | 0.033 | 3 |
ZrPbO3 (mp-647557) | 0.6555 | 0.030 | 3 |
PrV2O6 (mvc-9634) | 0.6040 | 0.180 | 3 |
Ca2CuWO6 (mvc-5779) | 0.5781 | 0.183 | 4 |
TaZn2WO6 (mvc-5811) | 0.5277 | 0.474 | 4 |
Ca2FeWO6 (mp-541519) | 0.5719 | 0.305 | 4 |
Ca2PdWO6 (mp-25183) | 0.4379 | 0.300 | 4 |
Ca2FeWO6 (mp-623098) | 0.5732 | 0.313 | 4 |
V6O13 (mp-714921) | 0.7197 | 0.064 | 2 |
V6O13 (mp-19457) | 0.7100 | 0.028 | 2 |
V6O13 (mp-870306) | 0.7170 | 0.051 | 2 |
V6O13 (mp-715560) | 0.7086 | 0.028 | 2 |
NaLa2Ti2MnO9 (mp-694960) | 0.6302 | 0.228 | 5 |
Na2LiLa3Ti6O18 (mp-676447) | 0.5835 | 0.025 | 5 |
TiNb2Zn(PbO3)4 (mp-684723) | 0.6229 | 0.053 | 5 |
NaLiLa2Ti4O12 (mp-677430) | 0.6194 | 0.031 | 5 |
MgTiNb2(PbO3)4 (mp-686836) | 0.5457 | 0.025 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Zn W_pv O |
Final Energy/Atom-5.8495 eV |
Corrected Energy-35.7052 eV
-35.7052 eV = -29.2473 eV (uncorrected energy) - 4.3510 eV (MP Advanced Correction) - 2.1069 eV (MP Anion Correction)
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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)