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-1.862 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.160 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. |
Density6.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW8O21 + GeO2 + W |
Band Gap1.528 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 124.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 237.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 121.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 131.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 324.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 277.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 277.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 81.7 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 132.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 237.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 215.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 204.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 215.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 265.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 277.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 257.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 122.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 283.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 154.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 131.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 218.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 131.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 210.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 131.7 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 316.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 184.4 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 237.1 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 237.1 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 316.1 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 206.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 210.8 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 81.1 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 81.1 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 342.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 218.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 218.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 218.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 124.9 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 277.2 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 210.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 210.8 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 202.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 243.2 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 206.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 277.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 154.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 154.0 |
BN (mp-984) | <1 0 1> | <1 0 0> | 249.9 |
BN (mp-984) | <1 1 0> | <1 1 0> | 204.3 |
BN (mp-984) | <1 1 1> | <0 1 1> | 202.6 |
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 |
---|---|---|---|
NbInO4 (mp-9595) | 0.2621 | 0.000 | 3 |
LuTaO4 (mp-5489) | 0.2654 | 0.000 | 3 |
MnWO4 (mp-19407) | 0.2690 | 0.000 | 3 |
MnMoO4 (mp-19455) | 0.1794 | 0.004 | 3 |
CdWO4 (mp-19387) | 0.1100 | 0.000 | 3 |
InAg(WO4)2 (mp-614383) | 0.3826 | 0.018 | 4 |
InCu(MoO4)2 (mp-618075) | 0.1714 | 0.037 | 4 |
NaIn(WO4)2 (mp-25649) | 0.3317 | 0.000 | 4 |
YMn(WO4)2 (mvc-703) | 0.3965 | 0.018 | 4 |
YAg(WO4)2 (mvc-653) | 0.2663 | 0.009 | 4 |
NbO2 (mp-821) | 0.4885 | 0.003 | 2 |
NbO2 (mp-557057) | 0.5037 | 0.000 | 2 |
TaO2 (mp-510) | 0.5351 | 0.060 | 2 |
WN2 (mp-776321) | 0.5207 | 0.143 | 2 |
TiO2 (mp-1439) | 0.4127 | 0.032 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Ge_d W_pv O |
Final Energy/Atom-6.8963 eV |
Corrected Energy-97.1276 eV
Uncorrected energy = -82.7556 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 = -97.1276 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)