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-3.696 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density4.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLaAlO3 |
Band Gap4.251 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 234.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 292.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 129.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 234.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 264.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 129.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 264.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 134.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 234.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 129.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 234.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 258.0 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 117.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 292.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 58.5 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 134.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 292.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 258.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 292.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 129.0 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 264.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 129.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 292.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 258.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 234.0 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 292.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 234.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 175.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 234.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 175.5 |
BN (mp-984) | <1 0 1> | <1 0 0> | 258.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 234.0 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 234.0 |
C (mp-66) | <1 1 0> | <0 1 0> | 237.5 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 234.0 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 258.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 292.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 234.0 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 292.5 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 129.0 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 -1> | 134.8 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 129.0 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 234.0 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 175.5 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 -1> | 134.8 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 129.0 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 129.0 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 292.5 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 129.0 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 1> | 264.8 |
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 |
---|---|---|---|
La4Al2O9 (mp-781707) | 0.5997 | 0.000 | 3 |
CaSiO3 (mp-5733) | 0.4601 | 0.000 | 3 |
CaGeO3 (mp-17761) | 0.4064 | 0.000 | 3 |
LaAlO3 (mp-768417) | 0.2073 | 0.031 | 3 |
CaSiO3 (mp-4429) | 0.4636 | 0.000 | 3 |
Ca3V2(BiO6)2 (mvc-10905) | 0.7469 | 0.067 | 4 |
LiSi2(BiO3)3 (mp-757781) | 0.7131 | 0.052 | 4 |
Ca3HfSi2O9 (mp-15003) | 0.7426 | 0.000 | 4 |
Na2Ti2Si2O9 (mp-5996) | 0.7097 | 0.000 | 4 |
Ca3ZrSi2O9 (mp-15004) | 0.7325 | 0.000 | 4 |
Explore more synthesis descriptions for materials of composition LaAlO3.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Al O |
Final Energy/Atom-7.9795 eV |
Corrected Energy-504.0554 eV
-504.0554 eV = -478.7730 eV (uncorrected energy) - 25.2824 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)