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-2.627 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.808 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. |
Density2.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2O3 |
Band Gap1.136 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 -1> | 152.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 219.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 -1> | 152.6 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 152.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 174.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 178.0 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 274.6 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 200.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 205.3 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 -1> | 210.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 260.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 260.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 314.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 230.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 311.8 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 91.5 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 192.0 |
GaN (mp-804) | <1 1 0> | <1 -1 0> | 203.1 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 152.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 123.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 178.0 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 0> | 203.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 68.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 328.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 174.1 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 204.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 -1 1> | 157.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 178.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 230.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 -1 1> | 315.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 54.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 136.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 217.6 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 301.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 260.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 314.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 332.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 130.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 109.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 250.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 200.7 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 192.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 130.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 178.0 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 200.7 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 192.0 |
CdS (mp-672) | <1 1 1> | <0 1 -1> | 213.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 204.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 301.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 127.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
131 | 51 | 4 | -0 | 0 | -39 |
51 | 137 | 48 | -0 | 0 | -17 |
4 | 48 | 324 | -0 | 0 | 3 |
-0 | -0 | -0 | 61 | 4 | 0 |
0 | 0 | 0 | 4 | 19 | -0 |
-39 | -17 | 3 | 0 | -0 | 52 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11 | -3.2 | 0.3 | 0 | -0.1 | 7.1 |
-3.2 | 9 | -1.3 | 0 | 0 | 0.6 |
0.3 | -1.3 | 3.3 | 0 | 0 | -0.4 |
0 | 0 | 0 | 16.7 | -3.2 | 0 |
-0.1 | 0 | 0 | -3.2 | 54 | 0 |
7.1 | 0.6 | -0.4 | 0 | 0 | 24.9 |
Shear Modulus GV59 GPa |
Bulk Modulus KV89 GPa |
Shear Modulus GR38 GPa |
Bulk Modulus KR68 GPa |
Shear Modulus GVRH48 GPa |
Bulk Modulus KVRH78 GPa |
Elastic Anisotropy3.09 |
Poisson's Ratio0.24 |
Explore more synthesis descriptions for materials of composition Al2O3.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al O |
Final Energy/Atom-6.8146 eV |
Corrected Energy-70.9433 eV
-70.9433 eV = -68.1459 eV (uncorrected energy) - 2.7973 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)