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-3.203 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density4.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa4Ti13O30 + BaTi2O5 + TiN + N2 |
Band Gap1.879 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 254.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 254.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 254.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 181.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 363.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 243.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 226.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 150.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 132.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 264.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 290.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 198.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 304.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 254.2 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 264.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 181.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 290.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 301.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 254.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 181.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 217.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 132.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 330.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 326.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 226.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 290.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 132.2 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 363.1 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 243.5 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 243.5 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 243.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 290.5 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 254.2 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 254.2 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 -1> | 198.2 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 198.2 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 254.2 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 254.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 108.9 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 254.2 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 290.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 304.3 |
C (mp-66) | <1 1 0> | <1 0 -1> | 198.2 |
C (mp-66) | <1 1 1> | <1 0 0> | 290.5 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 217.9 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 -1> | 132.2 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 -1> | 330.4 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 326.8 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 226.1 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 72.6 |
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 |
---|---|---|---|
Ba4Ti13O30 (mp-29298) | 0.7237 | 0.000 | 3 |
Sr2Ti6O13 (mp-540640) | 0.4999 | 0.000 | 3 |
Ba2Ti6O13 (mp-7733) | 0.4667 | 0.000 | 3 |
Sr2Ti6N2O11 (mp-755353) | 0.4329 | 0.025 | 4 |
Ba2Ti6N2O11 (mp-775944) | 0.4085 | 0.031 | 4 |
Ba6Li2Ti16O39 (mp-775484) | 0.3746 | 0.016 | 4 |
Ba2Ti6N2O11 (mp-755526) | 0.3537 | 0.018 | 4 |
Sr2Ti6N2O11 (mp-776509) | 0.4720 | 0.040 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Ti_pv N O |
Final Energy/Atom-8.6230 eV |
Corrected Energy-188.8087 eV
-188.8087 eV = -181.0835 eV (uncorrected energy) - 7.7252 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)