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-3.429 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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 Gap4.827 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.021 | 123.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.021 | 123.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.023 | 123.1 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.023 | 123.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.031 | 328.2 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 0.032 | 263.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.032 | 123.1 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.034 | 290.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.058 | 287.2 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 0.061 | 258.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 0.064 | 86.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.064 | 287.2 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.078 | 287.2 |
ZnO (mp-2133) | <0 0 1> | <1 1 0> | 0.079 | 263.0 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 0.085 | 151.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.093 | 287.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 0.102 | 258.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.106 | 287.2 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 0.107 | 151.6 |
ZnO (mp-2133) | <1 0 1> | <0 1 0> | 0.110 | 176.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.114 | 205.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.114 | 123.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.139 | 227.3 |
ZnO (mp-2133) | <1 1 1> | <0 1 0> | 0.141 | 352.8 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.148 | 287.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.149 | 175.4 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 0.155 | 220.5 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.160 | 123.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.174 | 205.2 |
C (mp-66) | <1 0 0> | <1 0 1> | 0.174 | 258.5 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.180 | 263.0 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 0> | 0.184 | 263.0 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 0.193 | 301.2 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 1> | 0.195 | 290.4 |
Cu (mp-30) | <1 0 0> | <1 0 1> | 0.197 | 258.5 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 0.202 | 220.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.205 | 287.2 |
MgF2 (mp-1249) | <1 0 0> | <1 1 1> | 0.208 | 290.4 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 0.214 | 220.5 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.216 | 164.1 |
ZnTe (mp-2176) | <1 0 0> | <0 1 1> | 0.218 | 301.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.234 | 287.2 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 0> | 0.236 | 352.8 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 0.238 | 263.0 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 0.246 | 205.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.247 | 82.1 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 0> | 0.247 | 263.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.277 | 123.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 0.279 | 287.2 |
TeO2 (mp-2125) | <1 1 0> | <0 1 1> | 0.280 | 301.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
333 | 119 | 149 | 0 | 0 | 0 |
119 | 343 | 116 | 0 | 0 | 0 |
149 | 116 | 375 | 0 | 0 | 0 |
0 | 0 | 0 | 76 | 0 | 0 |
0 | 0 | 0 | 0 | 124 | 0 |
0 | 0 | 0 | 0 | 0 | 98 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.9 | -0.9 | -1.3 | 0 | 0 | 0 |
-0.9 | 3.5 | -0.7 | 0 | 0 | 0 |
-1.3 | -0.7 | 3.4 | 0 | 0 | 0 |
0 | 0 | 0 | 13.1 | 0 | 0 |
0 | 0 | 0 | 0 | 8.1 | 0 |
0 | 0 | 0 | 0 | 0 | 10.2 |
Shear Modulus GV104 GPa |
Bulk Modulus KV202 GPa |
Shear Modulus GR101 GPa |
Bulk Modulus KR201 GPa |
Shear Modulus GVRH103 GPa |
Bulk Modulus KVRH201 GPa |
Elastic Anisotropy0.17 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaFeO3 (mp-868578) | 0.0685 | 0.022 | 3 |
AlGaO3 (mp-772898) | 0.1963 | 0.028 | 3 |
Ga7(Fe3O8)3 (mp-767269) | 0.0963 | 0.023 | 3 |
AlFeO3 (mvc-16243) | 0.2006 | 0.029 | 3 |
GaFeO3 (mp-649086) | 0.0789 | 0.021 | 3 |
LiCoOF2 (mp-780318) | 0.4213 | 0.074 | 4 |
LiFeOF2 (mp-780152) | 0.3943 | 0.096 | 4 |
LiMnOF2 (mp-763885) | 0.3873 | 0.077 | 4 |
LiVOF2 (mp-765260) | 0.4490 | 0.074 | 4 |
Zn4Cu5(TeO6)3 (mp-557936) | 0.5174 | 0.029 | 4 |
Sc2O3 (mp-775837) | 0.1654 | 0.082 | 2 |
Mn2O3 (mp-771717) | 0.3048 | 0.085 | 2 |
Fe2O3 (mp-628327) | 0.2459 | 0.037 | 2 |
Ga2O3 (mp-886) | 0.6306 | 0.000 | 2 |
Fe2O3 (mp-715516) | 0.0997 | 0.037 | 2 |
Li4VP2(O4F)2 (mp-782668) | 0.7375 | 0.025 | 5 |
Li3Ni2P2(O4F)2 (mp-762256) | 0.5789 | 0.031 | 5 |
Li2NiPO4F (mp-566629) | 0.7344 | 0.000 | 5 |
Ti13Al4Si2(SbO14)2 (mvc-9081) | 0.7290 | 0.354 | 5 |
Y4Co13Si2(SbO14)2 (mvc-9478) | 0.6116 | 0.124 | 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-7.4644 eV |
Corrected Energy-315.4301 eV
-315.4301 eV = -298.5752 eV (uncorrected energy) - 16.8550 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)