Final Magnetic Moment1.023 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-2.302 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.039 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. |
Density3.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK2Mo2O7 + K2MoO4 + YbMoO4 + O2 |
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 MauguinC2/c [15] |
Hall-C 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 188.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 132.9 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 188.5 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 188.5 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 132.9 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 188.5 |
LaF3 (mp-905) | <1 1 0> | <1 0 -1> | 178.6 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 265.8 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 132.9 |
LaF3 (mp-905) | <0 0 1> | <1 0 -1> | 178.6 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 188.5 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 188.5 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 -1> | 178.6 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 265.8 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 132.9 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 188.5 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 132.9 |
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 |
---|---|---|---|
SrSn(PO4)2 (mp-862718) | 0.6642 | 0.000 | 4 |
KNaSO4 (mp-555552) | 0.6621 | 0.034 | 4 |
Cs5Bi(MoO4)4 (mp-644925) | 0.6569 | 0.000 | 4 |
K2Ca2(SO4)3 (mp-15600) | 0.6366 | 0.000 | 4 |
K2MnSO4F3 (mp-19304) | 0.6994 | 0.162 | 5 |
Na2SrMg(PO4)2 (mp-1020180) | 0.6310 | 0.000 | 5 |
RbInPHO5 (mp-733729) | 0.7426 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: K_sv Yb_2 Mo_pv O |
Final Energy/Atom-6.3130 eV |
Corrected Energy-375.8780 eV
Uncorrected energy = -328.2780 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Composition-based energy adjustment (-3.202 eV/atom x 8.0 atoms) = -25.6160 eV
Corrected energy = -375.8780 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)