Final Magnetic Moment1.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.880 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.368 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. |
Density6.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgWO4 + W8O21 + Te2W + Te |
Band Gap0.543 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 [5] |
HallC 2y |
Point Group2 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 0 0> | 109.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 166.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 166.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 166.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 218.0 |
C (mp-66) | <1 1 0> | <1 0 0> | 109.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 166.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 109.0 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 109.0 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 109.0 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 195.0 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 109.0 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 218.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 161.7 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 161.7 |
Au (mp-81) | <1 1 0> | <1 0 0> | 218.0 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 109.0 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 109.0 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 218.0 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 166.8 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 166.8 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 109.0 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 218.0 |
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 |
---|---|---|---|
Cu6Mo5O18 (mp-623575) | 0.6245 | 0.038 | 3 |
TiIn2O5 (mp-505177) | 0.6653 | 0.011 | 3 |
Li2W2O7 (mp-540541) | 0.6596 | 0.010 | 3 |
Fe3(TeO3)4 (mp-566653) | 0.5709 | 0.000 | 3 |
Lu2TiO5 (mp-771126) | 0.6598 | 0.024 | 3 |
Li4V3(OF2)4 (mp-764833) | 0.6024 | 0.042 | 4 |
CaGe2WO6 (mvc-8433) | 0.5909 | 0.146 | 4 |
Ca2Nb2SbO8 (mvc-87) | 0.6255 | 0.179 | 4 |
Zn4Te3W5O18 (mvc-3153) | 0.3646 | 0.288 | 4 |
LiVOF3 (mp-771681) | 0.6325 | 0.178 | 4 |
Fe2CuAs2(HO5)2 (mp-644028) | 0.7091 | 0.064 | 5 |
AlFe3Se2ClO8 (mvc-1755) | 0.6351 | 0.497 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Mg_pv Te W_pv O |
Final Energy/Atom-6.3900 eV |
Corrected Energy-452.1944 eV
-452.1944 eV = -383.4020 eV (uncorrected energy) - 43.5100 eV (MP Advanced Correction) - 25.2824 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)