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-3.406 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density3.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2O3 |
Band Gap5.216 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 MauguinIa3 [206] |
Hall-I 2b 2c 3 |
Point Groupm3 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 161.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 114.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 161.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 80.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 80.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 114.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 80.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 80.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 161.2 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 227.9 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 139.6 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 80.6 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 114.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 80.6 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 227.9 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 227.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 161.2 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 161.2 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 80.6 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 114.0 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 114.0 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 241.7 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 161.2 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 241.7 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 241.7 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 80.6 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 114.0 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 227.9 |
GaTe (mp-542812) | <1 0 -1> | <1 1 0> | 227.9 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 161.2 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 139.6 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 241.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
410 | 118 | 118 | 0 | 0 | 0 |
118 | 410 | 118 | 0 | 0 | 0 |
118 | 118 | 410 | 0 | 0 | 0 |
0 | 0 | 0 | 116 | 0 | 0 |
0 | 0 | 0 | 0 | 116 | 0 |
0 | 0 | 0 | 0 | 0 | 116 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.8 | -0.6 | -0.6 | 0 | 0 | 0 |
-0.6 | 2.8 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 2.8 | 0 | 0 | 0 |
0 | 0 | 0 | 8.6 | 0 | 0 |
0 | 0 | 0 | 0 | 8.6 | 0 |
0 | 0 | 0 | 0 | 0 | 8.6 |
Shear Modulus GV128 GPa |
Bulk Modulus KV216 GPa |
Shear Modulus GR126 GPa |
Bulk Modulus KR216 GPa |
Shear Modulus GVRH127 GPa |
Bulk Modulus KVRH216 GPa |
Elastic Anisotropy0.06 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
In15SnO24 (mp-867998) | 0.2145 | 0.000 | 3 |
Gd3YO6 (mp-752434) | 0.2308 | 0.022 | 3 |
Hf2N2O (mp-780061) | 0.2685 | 0.012 | 3 |
Tb(BiO2)3 (mp-757715) | 0.2300 | 0.037 | 3 |
Sc7V9O24 (mp-863908) | 0.2623 | 0.009 | 3 |
Mg2VWO6 (mvc-5881) | 0.3862 | 0.023 | 4 |
Mg2MoWO6 (mvc-5910) | 0.3822 | 0.033 | 4 |
Mg2CrWO6 (mvc-5960) | 0.3871 | 0.672 | 4 |
InNi2SbO6 (mp-1078367) | 0.3660 | 0.000 | 4 |
ScNi2SbO6 (mp-1078244) | 0.4034 | 0.000 | 4 |
Sr3N2 (mp-986716) | 0.1764 | 0.031 | 2 |
Fe2O3 (mp-715572) | 0.1737 | 0.116 | 2 |
Fe2O3 (mp-686969) | 0.1158 | 0.071 | 2 |
Cr2O3 (mp-776873) | 0.1186 | 0.042 | 2 |
Sc2O3 (mp-216) | 0.2013 | 0.000 | 2 |
Li4V2Cr3Sb3O16 (mp-775451) | 0.7015 | 0.096 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.5368 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.6543 | 0.080 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6033 | 0.056 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.6845 | 0.104 | 5 |
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-7.4516 eV |
Corrected Energy-314.9187 eV
-314.9187 eV = -298.0637 eV (uncorrected energy) - 16.8550 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)