Final Magnetic Moment4.999 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-2.289 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.165 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. |
Density7.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW8O21 + Y2WO6 + W |
Band Gap2.233 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 [2] |
Hall-P 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 1 -1> | 302.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 274.4 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 264.5 |
AlN (mp-661) | <0 0 1> | <1 1 -1> | 204.9 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 108.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 91.4 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 134.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 167.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 216.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 274.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 234.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 264.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 201.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 152.4 |
GaN (mp-804) | <1 0 0> | <1 -1 0> | 86.5 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 136.2 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 203.3 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 216.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 301.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 141.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 163.9 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 201.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 274.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 158.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 213.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 234.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 252.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 -1> | 263.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 167.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 1> | 212.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 274.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 234.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 335.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 167.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 1> | 159.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 200.7 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 254.2 |
CdS (mp-672) | <1 1 0> | <0 1 -1> | 100.9 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 180.0 |
CdS (mp-672) | <1 0 1> | <1 -1 -1> | 263.3 |
CdS (mp-672) | <1 1 1> | <0 1 -1> | 100.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 213.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 167.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 200.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 180.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 267.6 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 204.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 317.4 |
YVO4 (mp-19133) | <1 1 0> | <1 -1 0> | 129.7 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 252.0 |
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 |
---|---|---|---|
LiCu3F7 (mp-752898) | 0.4893 | 0.029 | 3 |
LiMnF4 (mp-764810) | 0.4786 | 0.369 | 3 |
NaCu3F7 (mp-29343) | 0.5355 | 0.000 | 3 |
LiFeF4 (mp-777801) | 0.4505 | 0.053 | 3 |
LiVF4 (mp-776493) | 0.5221 | 0.210 | 3 |
LiYb(WO4)2 (mp-19104) | 0.7242 | 0.000 | 4 |
YRe(WO4)2 (mvc-664) | 0.1252 | 0.270 | 4 |
YTe(WO4)2 (mvc-875) | 0.6906 | 0.217 | 4 |
YCr(WO4)2 (mvc-608) | 0.5528 | 0.109 | 4 |
YMo(WO4)2 (mvc-617) | 0.6393 | 0.127 | 4 |
Sn2O3 (mvc-427) | 0.6920 | 0.267 | 2 |
SnO2 (mvc-6071) | 0.7406 | 0.305 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Y_sv W_pv O |
Final Energy/Atom-7.8103 eV |
Corrected Energy-112.3950 eV
-112.3950 eV = -93.7237 eV (uncorrected energy) - 13.0530 eV (MP Advanced Correction) - 5.6183 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)