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-2.993 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.029 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. |
Density5.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaTi2O5 + BaLi2Ti6O14 + Ba(SbO3)2 |
Band Gap2.399 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 MauguinCmc21 [36] |
HallC 2c 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 187.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 145.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 187.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 187.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 187.7 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 145.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 187.7 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 181.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 145.7 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 187.7 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 187.7 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 181.4 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 145.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 187.7 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 187.7 |
InSb (mp-20012) | <1 1 0> | <0 1 1> | 181.4 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 145.7 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 187.7 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 145.7 |
MgF2 (mp-1249) | <1 1 1> | <0 1 1> | 181.4 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 187.7 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 108.1 |
C (mp-48) | <0 0 1> | <0 1 0> | 216.2 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 145.7 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 187.7 |
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 |
---|---|---|---|
Al(BiO3)3 (mvc-14843) | 0.6864 | 0.089 | 3 |
Fe(SbO3)4 (mp-770991) | 0.6835 | 0.209 | 3 |
V(SbO3)4 (mp-770857) | 0.6898 | 0.046 | 3 |
Mn(SbO3)4 (mp-773338) | 0.6523 | 0.037 | 3 |
LiFeF4 (mp-778352) | 0.6526 | 0.064 | 3 |
LiV(TeO4)3 (mp-764954) | 0.6973 | 0.049 | 4 |
LiV2(OF)3 (mp-782821) | 0.6939 | 0.257 | 4 |
LiSb(TeO4)3 (mp-759207) | 0.6859 | 0.030 | 4 |
LiV2OF5 (mp-777084) | 0.6970 | 0.230 | 4 |
LiV2OF5 (mp-778300) | 0.6869 | 0.105 | 4 |
Ba3LiTa3Ti5O21 (mp-677212) | 0.1744 | 0.000 | 5 |
Ba3LiTi5Nb3O21 (mp-766208) | 0.1656 | 0.010 | 5 |
Ba6Li2Ti7(Sb3O14)3 (mp-772829) | 0.2416 | 0.068 | 5 |
Ba6Li2Ti7Nb9O42 (mp-773084) | 0.2344 | 0.011 | 5 |
Ba6Li2Ta9Ti7O42 (mp-773118) | 0.2726 | 0.005 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Li_sv Ti_pv Sb O |
Final Energy/Atom-7.4984 eV |
Corrected Energy-524.3905 eV
-524.3905 eV = -494.8944 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)