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-2.153 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density5.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2Pb2O7 + V2Zn2O7 |
Band Gap2.407 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 MauguinP21/c [14] |
Hall-P 2ybc |
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> | <1 0 -1> | 188.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 211.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 105.9 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 188.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 105.9 |
Te2Mo (mp-602) | <1 1 0> | <1 0 -1> | 188.1 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 240.3 |
SiC (mp-7631) | <1 0 0> | <1 0 -1> | 188.1 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 105.9 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 105.9 |
LaF3 (mp-905) | <1 1 0> | <1 0 -1> | 188.1 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 174.3 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 240.3 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 174.3 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 -1> | 188.1 |
ZrO2 (mp-2858) | <1 1 1> | <0 1 1> | 265.6 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 174.3 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 -1> | 188.1 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 211.8 |
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 |
---|---|---|---|
La2(SiO3)3 (mp-756325) | 0.6183 | 0.099 | 3 |
La2Ti3O9 (mp-769720) | 0.6892 | 0.039 | 3 |
La2(GeO3)3 (mp-703350) | 0.7088 | 0.005 | 3 |
MgCo3O7 (mvc-7583) | 0.6371 | 0.342 | 3 |
CaCo3O7 (mvc-7635) | 0.4703 | 0.242 | 3 |
CaV2CoO7 (mvc-14530) | 0.2918 | 0.090 | 4 |
CaMgV2O7 (mp-19696) | 0.3021 | 0.013 | 4 |
CaCr2CoO7 (mvc-7649) | 0.3655 | 0.170 | 4 |
CaMn2CoO7 (mvc-7723) | 0.4512 | 0.227 | 4 |
CaV2CoO7 (mp-19632) | 0.2845 | 0.090 | 4 |
Ca10TaTi8Al(SiO5)10 (mp-696633) | 0.6092 | 0.292 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv Zn Pb_d O |
Final Energy/Atom-6.6526 eV |
Corrected Energy-651.1039 eV
Uncorrected energy = -585.4319 eV
Composition-based energy adjustment (-0.687 eV/atom x 56.0 atoms) = -38.4720 eV
Composition-based energy adjustment (-1.700 eV/atom x 16.0 atoms) = -27.2000 eV
Corrected energy = -651.1039 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)