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-3.359 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.076 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. |
Density3.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2O3 |
Band Gap4.374 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 207.9 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 259.9 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 129.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 135.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 233.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 90.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 135.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 234.2 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 186.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 135.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 337.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 90.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 91.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 90.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 263.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 337.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 207.8 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 233.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 135.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 233.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 326.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 225.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 135.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 155.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 180.1 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 285.7 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 311.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 137.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 139.9 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 225.2 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 77.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 285.7 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 225.2 |
Al (mp-134) | <1 1 0> | <0 1 0> | 233.7 |
Al (mp-134) | <1 1 1> | <1 0 -1> | 326.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 279.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 285.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 135.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 90.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 207.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 229.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 233.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 135.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 181.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 285.7 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 233.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 259.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 270.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 183.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 234.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
213 | 63 | 104 | 0 | 24 | 0 |
63 | 109 | 88 | 0 | 17 | 0 |
104 | 88 | 240 | 0 | -9 | 0 |
0 | 0 | 0 | 80 | 0 | 12 |
24 | 17 | -9 | 0 | 89 | 0 |
0 | 0 | 0 | 12 | 0 | 45 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.5 | -1.7 | -2.3 | 0 | -1.6 | 0 |
-1.7 | 14.2 | -4.6 | 0 | -2.7 | 0 |
-2.3 | -4.6 | 6.9 | 0 | 2.2 | 0 |
0 | 0 | 0 | 12.9 | 0 | -3.4 |
-1.6 | -2.7 | 2.2 | 0 | 12.4 | 0 |
0 | 0 | 0 | -3.4 | 0 | 23.1 |
Shear Modulus GV63 GPa |
Bulk Modulus KV119 GPa |
Shear Modulus GR52 GPa |
Bulk Modulus KR94 GPa |
Shear Modulus GVRH58 GPa |
Bulk Modulus KVRH107 GPa |
Elastic Anisotropy1.38 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn2CuN2 (mvc-15380) | 0.5770 | 0.183 | 3 |
MgSnO2 (mvc-13666) | 0.5991 | 0.176 | 3 |
Li3MnF5 (mp-763332) | 0.5769 | 0.083 | 3 |
InGaSe3 (mp-504952) | 0.5932 | 0.000 | 3 |
LiMnF3 (mp-763003) | 0.5016 | 0.094 | 3 |
LiCoSiO4 (mp-762247) | 0.6558 | 0.106 | 4 |
LiMnSiO4 (mp-780196) | 0.6271 | 0.099 | 4 |
LiVSiO4 (mp-767787) | 0.6658 | 0.093 | 4 |
LiCo2(BO3)2 (mp-763318) | 0.7090 | 0.192 | 4 |
LiFeSiO4 (mp-762655) | 0.6653 | 0.079 | 4 |
Bi4O5 (mp-684589) | 0.6026 | 0.150 | 2 |
In2Se3 (mp-612740) | 0.6094 | 0.000 | 2 |
Al2S3 (mp-2654) | 0.5402 | 0.000 | 2 |
Al2O3 (mp-754812) | 0.4881 | 0.053 | 2 |
Pb3N2 (mp-1080196) | 0.6592 | 0.355 | 2 |
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-7.4049 eV |
Corrected Energy-156.5256 eV
-156.5256 eV = -148.0981 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
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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)