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-3.364 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.072 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. |
Density3.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2O3 |
Band Gap5.494 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 MauguinP31c [163] |
Hall-P 3 2c |
Point Group3m |
Crystal Systemtrigonal |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 183.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 61.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 176.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 264.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 61.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 339.5 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 157.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 264.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 176.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 162.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 366.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 325.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 61.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 223.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 264.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 264.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 101.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 142.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 157.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 183.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 339.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 101.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 101.7 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 236.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 291.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 264.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 305.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 339.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 366.1 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 236.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 176.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 194.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 162.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 264.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 81.4 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 236.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 244.1 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 176.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 142.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 244.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 264.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 264.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 325.5 |
BN (mp-984) | <1 0 1> | <1 0 1> | 339.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 264.4 |
BN (mp-984) | <1 1 1> | <1 0 0> | 308.2 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 132.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 325.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 61.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 61.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
440 | 122 | 64 | 0 | -6 | 0 |
122 | 440 | 64 | 0 | 6 | 0 |
64 | 64 | 345 | 0 | 0 | 0 |
0 | 0 | 0 | 87 | 0 | 6 |
-6 | 6 | 0 | 0 | 87 | 0 |
0 | 0 | 0 | 6 | 0 | 159 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.5 | -0.6 | -0.3 | 0 | 0.2 | 0 |
-0.6 | 2.5 | -0.3 | 0 | -0.2 | 0 |
-0.3 | -0.3 | 3 | 0 | 0 | 0 |
0 | 0 | 0 | 11.6 | 0 | -0.4 |
0.2 | -0.2 | 0 | 0 | 11.6 | 0 |
0 | 0 | 0 | -0.4 | 0 | 6.3 |
Shear Modulus GV132 GPa |
Bulk Modulus KV192 GPa |
Shear Modulus GR119 GPa |
Bulk Modulus KR186 GPa |
Shear Modulus GVRH125 GPa |
Bulk Modulus KVRH189 GPa |
Elastic Anisotropy0.54 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li(FeO2)3 (mp-763849) | 0.2923 | 0.117 | 3 |
Li(CoO2)3 (mp-763697) | 0.2777 | 0.006 | 3 |
Na3YCl6 (mp-675104) | 0.2525 | 0.000 | 3 |
Li3FeF6 (mp-777475) | 0.1778 | 0.206 | 3 |
Na3GdCl6 (mp-33554) | 0.2933 | 0.000 | 3 |
Li2Mn3(FeO4)3 (mp-767665) | 0.2691 | 0.095 | 4 |
Li2Mn3Cr3O12 (mp-850956) | 0.2651 | 0.075 | 4 |
Li2Ti3V3O12 (mp-763640) | 0.2825 | 0.091 | 4 |
LiAl2FeO6 (mp-770071) | 0.2875 | 0.131 | 4 |
LiV2CrO6 (mp-849360) | 0.3138 | 0.107 | 4 |
Cr2O3 (mp-776999) | 0.2739 | 0.062 | 2 |
Ti2O3 (mp-776655) | 0.3035 | 0.079 | 2 |
Al2O3 (mp-754624) | 0.1117 | 0.065 | 2 |
Sc2O3 (mp-754455) | 0.2522 | 0.086 | 2 |
Cr2S3 (mp-13685) | 0.3924 | 0.369 | 2 |
Li4Fe3Co2Sn3O16 (mp-775387) | 0.7236 | 0.262 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.6575 | 0.083 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.7215 | 0.056 | 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-7.4093 eV |
Corrected Energy-156.6144 eV
-156.6144 eV = -148.1869 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)