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-3.347 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.089 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. |
Density3.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2O3 |
Band Gap4.245 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 1> | <0 1 0> | 151.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 270.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 270.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 236.2 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 128.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 180.5 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 183.3 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 219.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 196.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 354.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 183.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 371.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 120.3 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 128.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 185.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 151.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 312.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 337.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 353.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 187.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 286.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 219.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 135.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 320.6 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 270.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 183.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 135.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 168.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 253.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 275.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 183.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 196.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 196.4 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 253.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 219.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 196.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 117.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 117.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 286.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 151.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 157.1 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 168.7 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 299.3 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 248.8 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 248.8 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 275.0 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 219.4 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 219.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 180.5 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 303.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
352 | 105 | 129 | 0 | -9 | 0 |
105 | 263 | 141 | 0 | 15 | 0 |
129 | 141 | 278 | 0 | -15 | 0 |
0 | 0 | 0 | 77 | 0 | 3 |
-9 | 15 | -15 | 0 | 108 | 0 |
0 | 0 | 0 | 3 | 0 | 72 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.5 | -0.8 | -1.2 | 0 | 0.2 | 0 |
-0.8 | 5.5 | -2.5 | 0 | -1.2 | 0 |
-1.2 | -2.5 | 5.5 | 0 | 1 | 0 |
0 | 0 | 0 | 13 | 0 | -0.5 |
0.2 | -1.2 | 1 | 0 | 9.6 | 0 |
0 | 0 | 0 | -0.5 | 0 | 13.9 |
Shear Modulus GV86 GPa |
Bulk Modulus KV183 GPa |
Shear Modulus GR81 GPa |
Bulk Modulus KR181 GPa |
Shear Modulus GVRH83 GPa |
Bulk Modulus KVRH182 GPa |
Elastic Anisotropy0.33 |
Poisson's Ratio0.30 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -7.411 | 9.835 | 11.327 | 5.106 | |||
pack_evans_james | -7.411 | 9.835 | 1.256 | 3.038 | |||
vinet | -7.412 | 9.830 | 11.486 | 4.634 | |||
tait | -7.411 | 9.829 | 1.271 | 5.163 | |||
birch_euler | -7.411 | 9.834 | 1.419 | 0.044 | |||
pourier_tarantola | -7.412 | 9.829 | 0.215 | 2.081 | |||
birch_lagrange | -7.418 | 9.832 | 0.794 | 5.809 | |||
murnaghan | -7.410 | 9.844 | 1.229 | 2.925 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2FeF4 (mp-782710) | 0.5988 | 0.101 | 3 |
BaNa2O2 (mp-756521) | 0.5691 | 0.089 | 3 |
Li7(CoO3)2 (mp-764768) | 0.5264 | 0.089 | 3 |
Li2Hf2O5 (mp-770743) | 0.4976 | 0.087 | 3 |
Li2Zr2O5 (mp-772105) | 0.5102 | 0.067 | 3 |
Li3MnOF4 (mp-767174) | 0.5801 | 0.075 | 4 |
LiMnOF2 (mp-767156) | 0.5824 | 0.067 | 4 |
TiZnBiO5 (mvc-7457) | 0.5856 | 0.077 | 4 |
ZnSnBiO5 (mvc-9022) | 0.5909 | 0.123 | 4 |
Mg2BiWO6 (mvc-5927) | 0.5513 | 0.134 | 4 |
V2O3 (mp-776688) | 0.4626 | 0.095 | 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-7.3926 eV |
Corrected Energy-156.2798 eV
-156.2798 eV = -147.8523 eV (uncorrected energy) - 8.4275 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)