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-3.654 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.027 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. |
Density6.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNdAlO3 |
Band Gap2.942 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 24.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 141.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 74.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 120.9 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 123.4 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 24.7 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 141.0 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 181.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 80.6 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 197.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 28.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 40.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 256.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 128.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 181.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 172.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 356.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 161.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 156.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 85.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 213.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 60.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 284.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 296.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 362.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 313.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 161.2 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 123.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 60.4 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 74.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 60.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 261.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 161.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 181.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 213.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 128.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 270.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 185.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 161.2 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 322.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 128.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 181.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 172.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 128.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 181.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 320.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 213.7 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 342.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 284.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 128.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
333 | 112 | 112 | 0 | 0 | 0 |
112 | 333 | 112 | 0 | 0 | 0 |
112 | 112 | 333 | 0 | 0 | 0 |
0 | 0 | 0 | 159 | 0 | 0 |
0 | 0 | 0 | 0 | 159 | 0 |
0 | 0 | 0 | 0 | 0 | 159 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.6 | -0.9 | -0.9 | 0.0 | -0.0 | -0.0 |
-0.9 | 3.6 | -0.9 | -0.0 | 0.0 | -0.0 |
-0.9 | -0.9 | 3.6 | -0.0 | -0.0 | 0.0 |
0.0 | -0.0 | -0.0 | 6.3 | -0.0 | -0.0 |
-0.0 | 0.0 | -0.0 | -0.0 | 6.3 | -0.0 |
-0.0 | -0.0 | 0.0 | -0.0 | -0.0 | 6.3 |
Shear Modulus GV139 GPa |
Bulk Modulus KV186 GPa |
Shear Modulus GR135 GPa |
Bulk Modulus KR186 GPa |
Shear Modulus GVRH137 GPa |
Bulk Modulus KVRH186 GPa |
Elastic Anisotropy0.16 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PrAlO3 (mp-8218) | 0.0000 | 0.018 | 3 |
MnHgO3 (mp-1080187) | 0.0000 | 0.293 | 3 |
ScBiO3 (mp-550008) | 0.0000 | 0.357 | 3 |
LaAlO3 (mp-5304) | 0.0000 | 0.007 | 3 |
BaTbO3 (mp-913079) | 0.0000 | 0.118 | 3 |
Ba2VFeO6 (mp-1096778) | 0.0000 | 2.272 | 4 |
Ba2ScSbO6 (mp-20709) | 0.0000 | 2.196 | 4 |
Ba2YbSbO6 (mp-14223) | 0.0000 | 1.747 | 4 |
Ba2YSbO6 (mp-14226) | 0.0000 | 2.082 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0000 | 2.945 | 4 |
Mn4N (mp-505622) | 0.0000 | 0.000 | 2 |
Ba3P2 (mp-1013551) | 0.0000 | 0.446 | 2 |
Nd2O3 (mp-33029) | 0.0000 | 0.929 | 2 |
La2O3 (mp-33032) | 0.0000 | 0.891 | 2 |
Sr3Bi2 (mp-1013587) | 0.0000 | 0.371 | 2 |
BaLaMgBiO6 (mp-41414) | 0.0488 | 0.096 | 5 |
BaLaMgNbO6 (mp-39288) | 0.0712 | 0.090 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0665 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0404 | 0.249 | 5 |
Sr6Ca2MnFe7O24 (mp-1075969) | 0.0482 | 0.021 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7380 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Al O |
Final Energy/Atom-7.9043 eV |
Corrected Energy-41.6284 eV
-41.6284 eV = -39.5215 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)