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-3.226 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.210 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. |
Density1.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2O3 |
Band Gap4.807 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 MauguinP321 [150] |
HallP 3 2" |
Point Group32 |
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%)
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TiO2 (mp-390) | <1 0 0> | <0 0 1> | -0.323 | 258.6 |
C (mp-48) | <1 1 0> | <0 0 1> | -0.272 | 301.7 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | -0.234 | 237.0 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | -0.175 | 193.9 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | -0.170 | 193.9 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | -0.159 | 107.7 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | -0.157 | 193.9 |
WS2 (mp-224) | <1 0 1> | <0 0 1> | -0.127 | 323.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | -0.081 | 107.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | -0.076 | 43.1 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | -0.040 | 344.8 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | -0.037 | 301.7 |
InP (mp-20351) | <1 0 0> | <0 0 1> | -0.029 | 107.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | -0.018 | 344.8 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | -0.015 | 280.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | -0.003 | 344.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | -0.002 | 172.4 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 0.000 | 145.0 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.000 | 290.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 0.002 | 226.9 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.007 | 107.7 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.009 | 217.5 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 0.010 | 290.0 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.010 | 193.9 |
ZnO (mp-2133) | <1 0 1> | <1 0 1> | 0.011 | 302.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.013 | 280.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.014 | 217.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.022 | 280.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.026 | 193.9 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 0.028 | 226.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.029 | 86.2 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.029 | 258.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.034 | 258.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.035 | 217.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.039 | 344.8 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.041 | 258.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.041 | 217.5 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.042 | 215.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.042 | 193.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.043 | 280.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.055 | 215.5 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 0.056 | 302.5 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.059 | 217.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.066 | 64.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.066 | 258.6 |
C (mp-48) | <1 0 0> | <1 0 1> | 0.067 | 75.6 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.069 | 217.5 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.071 | 280.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.072 | 280.1 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.078 | 366.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
155 | 176 | -1 | 0 | 0 | 0 |
176 | 155 | -1 | 0 | 0 | 0 |
-1 | -1 | -0 | 0 | 0 | 0 |
0 | 0 | 0 | -1 | 0 | 0 |
0 | 0 | 0 | 0 | -1 | 0 |
0 | 0 | 0 | 0 | 0 | -11 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-22.3 | 25.1 | -75.7 | 0 | 0 | 0 |
25.1 | -22.3 | -75.7 | 0 | 0 | 0 |
-75.7 | -75.7 | -47209.7 | 0 | 0 | 0 |
0 | 0 | 0 | -1144.2 | 0 | 0 |
0 | 0 | 0 | 0 | -1144.2 | 0 |
0 | 0 | 0 | 0 | 0 | -94.8 |
Shear Modulus GV7 GPa |
Bulk Modulus KV73 GPa |
Shear Modulus GR-0 GPa |
Bulk Modulus KR-0 GPa |
Shear Modulus GVRH3 GPa |
Bulk Modulus KVRH37 GPa |
Elastic Anisotropy-3924.89 |
Poisson's Ratio0.46 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn3TeO8 (mp-774019) | 0.6289 | 0.075 | 3 |
Mn2OF3 (mp-767172) | 0.5420 | 0.049 | 3 |
Cr3SbO8 (mp-773170) | 0.6216 | 0.114 | 3 |
LiVF4 (mp-849971) | 0.6089 | 0.072 | 3 |
CoTeO4 (mp-771247) | 0.6247 | 0.095 | 3 |
V3Cr3(WO8)2 (mp-775969) | 0.6192 | 0.098 | 4 |
Mn3Fe3(TeO8)2 (mp-775968) | 0.6328 | 0.089 | 4 |
Ti3Co3(TeO8)2 (mp-761356) | 0.6145 | 0.101 | 4 |
V3Cr3(TeO8)2 (mp-763835) | 0.6393 | 0.096 | 4 |
Cr3Fe3(TeO8)2 (mp-763448) | 0.6099 | 0.181 | 4 |
MoO2 (mvc-13677) | 0.7354 | 0.082 | 2 |
ZrO2 (mp-775935) | 0.7296 | 0.087 | 2 |
BiO2 (mvc-15392) | 0.6341 | 0.090 | 2 |
VO2 (mp-715553) | 0.6913 | 0.072 | 2 |
CrTe3 (mp-540922) | 0.6846 | 0.013 | 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-7.2713 eV |
Corrected Energy-115.3896 eV
-115.3896 eV = -109.0689 eV (uncorrected energy) - 6.3206 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)