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-2.378 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.996 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. |
Density3.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi2O3 + Al2O3 |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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) | <1 1 1> | <1 1 1> | 129.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 25.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 147.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 74.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 126.5 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 25.8 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 231.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 105.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 29.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 84.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 223.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 134.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 42.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 253.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 189.7 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 180.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 74.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 168.6 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 147.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 189.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 84.3 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 206.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 44.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 335.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 84.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 189.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 63.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 189.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 134.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 283.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 74.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 168.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 189.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 180.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 134.2 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 103.3 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 231.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 134.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 189.7 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 335.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 180.7 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 206.5 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 129.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 193.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 168.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 168.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 253.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 105.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 223.6 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 168.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
360 | 166 | 166 | -0 | 0 | 0 |
166 | 360 | 166 | -1 | 0 | 0 |
166 | 166 | 360 | -1 | 0 | 0 |
-0 | -1 | -1 | 50 | 0 | 0 |
0 | 0 | 0 | 0 | 50 | -0 |
0 | 0 | 0 | 0 | -0 | 50 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.9 | -1.2 | -1.2 | -0.0 | -0.0 | -0.0 |
-1.2 | 3.9 | -1.2 | 0.0 | 0.0 | -0.0 |
-1.2 | -1.2 | 3.9 | 0.0 | 0.0 | 0.0 |
-0.0 | 0.0 | 0.0 | 19.9 | -0.0 | -0.0 |
0.0 | -0.0 | 0.0 | -0.0 | 19.9 | 0.0 |
-0.0 | -0.0 | 0.0 | -0.0 | 0.0 | 19.9 |
Shear Modulus GV69 GPa |
Bulk Modulus KV230 GPa |
Shear Modulus GR62 GPa |
Bulk Modulus KR230 GPa |
Shear Modulus GVRH66 GPa |
Bulk Modulus KVRH230 GPa |
Elastic Anisotropy0.54 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YTiO3 (mvc-11198) | 0.0005 | 0.303 | 3 |
MnAlO3 (mvc-15603) | 0.0002 | 1.290 | 3 |
AlBiO3 (mvc-15476) | 0.0021 | 1.665 | 3 |
AlSbO3 (mvc-14600) | 0.0026 | 1.319 | 3 |
YCrO3 (mp-18770) | 0.0003 | 0.303 | 3 |
La2ReNiO6 (mp-1078601) | 0.0115 | 0.288 | 4 |
Cs2LiYCl6 (mp-567652) | 0.0110 | 0.000 | 4 |
Sr2GaSbO6 (mp-6065) | 0.0111 | 0.039 | 4 |
Ba2YbSbO6 (mp-14223) | 0.0115 | 1.746 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0115 | 2.945 | 4 |
Ca3Sb2 (mp-1013546) | 0.0115 | 0.421 | 2 |
Ba3Sb2 (mp-1013582) | 0.0115 | 0.416 | 2 |
Ca3Bi2 (mp-1013735) | 0.0115 | 0.363 | 2 |
Ba3N2 (mp-1013528) | 0.0115 | 0.683 | 2 |
Sr3N2 (mp-1013529) | 0.0115 | 0.558 | 2 |
BaLaMgBiO6 (mp-41414) | 0.0481 | 0.096 | 5 |
BaLaMgNbO6 (mp-39288) | 0.0666 | 0.090 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0654 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0400 | 0.253 | 5 |
Sr6Ca2MnFe7O24 (mp-1075969) | 0.0429 | 0.021 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7326 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Al O |
Final Energy/Atom-7.2539 eV |
Corrected Energy-38.3762 eV
-38.3762 eV = -36.2693 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)
|
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)