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-1.824 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.306 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. |
Density6.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW18O49 + W8O21 |
Band Gap1.679 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 MauguinC2/m [12] |
Hall-C 2y |
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 0> | <1 0 0> | 31.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 250.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 197.3 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 178.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 70.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 219.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 330.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 156.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 211.1 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 282.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 211.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 268.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 188.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 219.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 250.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 219.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 263.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 282.0 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 282.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 282.0 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 131.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 250.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 330.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 257.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 188.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 156.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 253.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 282.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 253.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 268.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 250.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 253.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 250.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 275.3 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 328.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 316.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 316.8 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 250.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 65.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 282.0 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 328.8 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 94.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 250.7 |
BN (mp-984) | <0 0 1> | <1 1 0> | 190.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 156.7 |
BN (mp-984) | <1 1 1> | <1 0 0> | 313.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 220.2 |
BN (mp-984) | <1 0 1> | <0 1 0> | 165.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 94.0 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 156.7 |
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 |
---|---|---|---|
NaSbO3 (mp-760994) | 0.6550 | 0.066 | 3 |
Cs2SnS14 (mp-505141) | 0.6728 | 0.000 | 3 |
Tl2(SbO3)3 (mp-30059) | 0.6700 | 0.046 | 3 |
K2PtS15 (mp-652663) | 0.5969 | 0.000 | 3 |
Sr2Ru3O10 (mp-29683) | 0.7022 | 0.033 | 3 |
Cs2SnAs2Se9 (mp-568403) | 0.6849 | 0.003 | 4 |
KSnAsS5 (mp-554119) | 0.7198 | 0.000 | 4 |
BaCaAgF7 (mvc-10396) | 0.7299 | 0.056 | 4 |
BaCaMoF7 (mvc-10621) | 0.7121 | 0.023 | 4 |
BaCaWF7 (mvc-10629) | 0.6895 | 0.070 | 4 |
Mo3O8 (mvc-15991) | 0.0782 | 0.259 | 2 |
Cr3O8 (mvc-13706) | 0.3305 | 0.374 | 2 |
MnF3 (mp-765939) | 0.6749 | 0.467 | 2 |
Mn3F8 (mp-765332) | 0.5909 | 0.078 | 2 |
SbO2 (mvc-9477) | 0.6087 | 0.091 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: W_pv O |
Final Energy/Atom-7.2591 eV |
Corrected Energy-98.5213 eV
-98.5213 eV = -79.8500 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)