Final Magnetic Moment1.115 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-3.423 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density6.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa6Ta9Ti7O42 + LiTi2O4 + Ba3Ta5O15 + BaTi2O5 + Li2TiO3 |
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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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] |
---|---|---|---|
GaN (mp-804) | <1 0 1> | <1 0 0> | 190.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 190.1 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 184.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 148.2 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 184.6 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 148.2 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 110.1 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 190.1 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 190.1 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 190.1 |
InSb (mp-20012) | <1 1 0> | <0 1 1> | 184.6 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 148.2 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 148.2 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 110.1 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 190.1 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 0> | 220.1 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 220.1 |
MgF2 (mp-1249) | <1 1 0> | <0 1 1> | 184.6 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 190.1 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 148.2 |
YAlO3 (mp-3792) | <1 1 1> | <0 1 1> | 184.6 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 190.1 |
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 |
---|---|---|---|
LiMn2F7 (mp-763085) | 0.6995 | 0.019 | 3 |
Fe(SbO3)4 (mp-770991) | 0.6820 | 0.084 | 3 |
Mn(SbO3)4 (mp-773338) | 0.6983 | 0.037 | 3 |
LiFeF4 (mp-778352) | 0.6605 | 0.069 | 3 |
LiMnF4 (mp-763011) | 0.7078 | 0.151 | 3 |
LiV2(OF)3 (mp-782821) | 0.6651 | 0.094 | 4 |
LiV4OF11 (mp-777077) | 0.6736 | 0.042 | 4 |
LiV4OF11 (mp-778629) | 0.6582 | 0.037 | 4 |
LiV2OF5 (mp-778300) | 0.6589 | 0.095 | 4 |
LiV4OF11 (mp-779759) | 0.6610 | 0.062 | 4 |
Ba3LiTa3Ti5O21 (mp-677212) | 0.2488 | 0.000 | 5 |
Ba3LiTi5Nb3O21 (mp-766208) | 0.2593 | 0.010 | 5 |
Ba3LiTi5(SbO7)3 (mp-766108) | 0.2726 | 0.029 | 5 |
Ba6Li2Ti7(Sb3O14)3 (mp-772829) | 0.2555 | 0.068 | 5 |
Ba6Li2Ti7Nb9O42 (mp-773084) | 0.1659 | 0.011 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Li_sv Ta_pv Ti_pv O |
Final Energy/Atom-8.8115 eV |
Corrected Energy-611.0534 eV
-611.0534 eV = -581.5573 eV (uncorrected energy) - 29.4962 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)