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-3.155 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.280 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. |
Density4.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2O3 |
Band Gap4.249 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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 0> | 75.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 282.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 75.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 75.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 169.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 207.2 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 182.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 143.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 143.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 121.9 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 202.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 335.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 91.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 311.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 167.6 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 197.5 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 274.2 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 121.9 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 150.7 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 280.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 140.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 263.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 244.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 202.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 215.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 167.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 315.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 215.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 263.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 150.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 91.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 335.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 311.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 167.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 263.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 207.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 91.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 335.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 335.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 91.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 263.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 167.6 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 335.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 150.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 226.1 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 150.7 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 150.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 269.9 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 91.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 131.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
244 | 85 | 122 | 0 | 0 | 0 |
85 | 460 | 51 | 0 | 0 | 0 |
122 | 51 | 623 | 0 | 0 | 0 |
0 | 0 | 0 | -121 | 0 | 0 |
0 | 0 | 0 | 0 | -55 | 0 |
0 | 0 | 0 | 0 | 0 | 47 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.8 | -0.8 | -0.9 | 0 | 0 | 0 |
-0.8 | 2.3 | 0 | 0 | 0 | 0 |
-0.9 | 0 | 1.8 | 0 | 0 | 0 |
0 | 0 | 0 | -8.3 | 0 | 0 |
0 | 0 | 0 | 0 | -18 | 0 |
0 | 0 | 0 | 0 | 0 | 21.2 |
Shear Modulus GV45 GPa |
Bulk Modulus KV205 GPa |
Shear Modulus GR553 GPa |
Bulk Modulus KR182 GPa |
Shear Modulus GVRH299 GPa |
Bulk Modulus KVRH193 GPa |
Elastic Anisotropy-4.46 |
Poisson's Ratio-0.01 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na3DyCl6 (mp-982980) | 0.3907 | 0.000 | 3 |
YScS3 (mp-7792) | 0.3727 | 0.009 | 3 |
TiCrO3 (mp-769923) | 0.3723 | 0.191 | 3 |
GdScS3 (mp-510490) | 0.4068 | 0.006 | 3 |
V(CrC)2 (mp-4253) | 0.3583 | 0.083 | 3 |
CaPr(SbO3)2 (mvc-9278) | 0.5201 | 0.198 | 4 |
LiCo3OF5 (mp-850139) | 0.5236 | 0.091 | 4 |
LiFe3OF5 (mp-764579) | 0.5246 | 0.472 | 4 |
PrMg(AgO3)2 (mvc-9234) | 0.4887 | 0.106 | 4 |
CaPr(SnO3)2 (mvc-9344) | 0.5190 | 0.132 | 4 |
Fe2O3 (mp-777192) | 0.5153 | 0.732 | 2 |
Cr3C2 (mp-570112) | 0.4004 | 0.030 | 2 |
Ga2O3 (mp-13134) | 0.2665 | 0.284 | 2 |
MoP4 (mp-11508) | 0.5257 | 0.000 | 2 |
Fe2O3 (mp-1078361) | 0.3006 | 0.704 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.6201 | 0.083 | 5 |
CaLaFeBiO6 (mvc-8967) | 0.5892 | 0.057 | 5 |
LaMgFeSbO6 (mvc-9012) | 0.6336 | 0.218 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.6322 | 0.290 | 5 |
CaLaCrBiO6 (mvc-9978) | 0.6247 | 0.198 | 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-7.2009 eV |
Corrected Energy-76.1311 eV
Uncorrected energy = -72.0091 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Corrected energy = -76.1311 eV
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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)