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-2.079 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.177 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. |
Density7.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToWO3 + NiWO4 + Al2O3 + Ni |
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 MauguinP2/c [13] |
Hall-P 2yc |
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.
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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> | 228.2 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 107.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 198.5 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 53.7 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 309.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 206.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 161.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 -1> | 206.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 198.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 141.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 273.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 113.5 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 268.7 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 206.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 58.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 255.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 85.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 28.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 141.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 152.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 266.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 152.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 273.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 226.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 214.9 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 273.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 255.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 198.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 141.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 198.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 113.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 228.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 255.3 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 228.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 283.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 255.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 198.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 113.5 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 228.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 268.7 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 322.4 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 258.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 228.2 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 322.4 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 214.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 -1> | 68.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 -1> | 275.7 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 319.4 |
Te2Mo (mp-602) | <1 1 0> | <1 1 -1> | 275.7 |
Te2Mo (mp-602) | <1 1 1> | <1 1 -1> | 275.7 |
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 |
---|---|---|---|
Ga2WO6 (mp-770692) | 0.2154 | 0.042 | 3 |
Sc2TeO6 (mp-557773) | 0.2267 | 0.000 | 3 |
Fe2WO6 (mp-25749) | 0.2124 | 0.011 | 3 |
YW3O8 (mvc-784) | 0.2238 | 0.078 | 3 |
Li2MnF6 (mp-765003) | 0.2165 | 0.000 | 3 |
AlCo(WO4)2 (mvc-670) | 0.0432 | 0.130 | 4 |
YTa(WO4)2 (mvc-765) | 0.1984 | 0.091 | 4 |
YRe(WO4)2 (mvc-853) | 0.1848 | 0.153 | 4 |
MnAl(WO4)2 (mvc-648) | 0.1470 | 0.095 | 4 |
AlCu(WO4)2 (mvc-647) | 0.1466 | 0.084 | 4 |
TiO2 (mp-775938) | 0.3350 | 0.039 | 2 |
ZnF2 (mp-7709) | 0.3238 | 0.006 | 2 |
SiO2 (mp-10948) | 0.3154 | 0.254 | 2 |
SiO2 (mp-32667) | 0.3263 | 0.242 | 2 |
GeO2 (mp-10913) | 0.3187 | 0.041 | 2 |
SrLaMnRuO6 (mp-39239) | 0.6845 | 0.000 | 5 |
SrLaMnRuO6 (mp-690590) | 0.6973 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Al Ni_pv W_pv O |
Final Energy/Atom-6.9536 eV |
Corrected Energy-199.8539 eV
-199.8539 eV = -166.8853 eV (uncorrected energy) - 21.7320 eV (MP Advanced Correction) - 11.2366 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)